upload of CyanoMetDB_01

Eawag/MSBNK-EAWAG-EC001501.txt

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+ACCESSION: MSBNK-EAWAG-EC001501
+RECORD_TITLE: Nocuolin A; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+; First mass: 40
+DATE: 2024.02.22
+AUTHORS: E. Janssen [dtc], P. Leao [dtc], M. Preto [dtc], A. Dax [com]
+LICENSE: CC BY-SA
+COPYRIGHT: Copyright (C) Eawag 2023
+PUBLICATION: 10.1371/journal.pone.0172850 ;10.1002/ange.202015105; 10.1002/anie.202015105
+COMMENT: CONFIDENCE 2a
+COMMENT: CyanoMetDB_ID 15
+CH$NAME: Nocuolin A
+CH$NAME: 1-(4,6-dipentyl-5,6-dihydro-2H-1,2,3-oxadiazin-2-yl)-3-hydroxypropan-1-one
+CH$NAME: 1-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-hydroxypropan-1-one
+CH$COMPOUND_CLASS: Cyanobacterial metabolite
+CH$FORMULA: C16H30N2O3
+CH$EXACT_MASS: 298.2256428
+CH$SMILES: CCCCCC1CC(CCCCC)=NN(C(CCO)=O)O1
+CH$IUPAC: InChI=1S/C16H30N2O3/c1-3-5-7-9-14-13-15(10-8-6-4-2)21-18(17-14)16(20)11-12-19/h15,19H,3-13H2,1-2H3
+CH$LINK: PUBCHEM CID:129017397
+CH$LINK: INCHIKEY MPGIDXBHXRMMSY-UHFFFAOYSA-N
+CH$LINK: CHEMSPIDER 111054822
+AC$INSTRUMENT: Exploris 240 Thermo Scientific
+AC$INSTRUMENT_TYPE: LC-ESI-QFT
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
+AC$MASS_SPECTROMETRY: RESOLUTION 15000
+AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-326
+AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
+AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 11.908 min
+MS$FOCUSED_ION: BASE_PEAK 299.2319
+MS$FOCUSED_ION: PRECURSOR_M/Z 299.2329
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
+MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
+MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
+PK$SPLASH: splash10-0002-6290000000-f8a090bd11f15d4b70e6
+PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
+  55.0543 C4H7+ 1 55.0542 0.6
+  57.0699 C4H9+ 1 57.0699 0.34
+  69.0698 C5H9+ 1 69.0699 -0.54
+  71.0855 C5H11+ 1 71.0855 -0.36
+  73.0284 C3H5O2+ 1 73.0284 -0.3
+  83.0855 C6H11+ 1 83.0855 -0.06
+  97.1012 C7H13+ 1 97.1012 0.25
+  99.0804 C6H11O+ 1 99.0804 -0.25
+  110.0962 C7H12N+ 1 110.0964 -1.79
+  127.1229 C7H15N2+ 1 127.123 -0.28
+  199.1436 C10H19N2O2+ 1 199.1441 -2.42
+  299.2321 C16H31N2O3+ 1 299.2329 -2.8
+PK$NUM_PEAK: 12
+PK$PEAK: m/z int. rel.int.
+  55.0543 21231348 59
+  57.0699 18474012 51
+  69.0698 64281156 180
+  71.0855 9687035 27
+  73.0284 55188012 154
+  83.0855 53303020 149
+  97.1012 30028326 84
+  99.0804 13784239 38
+  110.0962 15433012 43
+  127.1229 31704298 88
+  199.1436 51904204 145
+  299.2321 355959616 999
+//

Eawag/MSBNK-EAWAG-EC001502.txt

@@ -0,0 +1,76 @@
+ACCESSION: MSBNK-EAWAG-EC001502
+RECORD_TITLE: Nocuolin A; LC-ESI-QFT; MS2; CE: 20%; R=15000; [M+H]+; First mass: 40
+DATE: 2024.02.22
+AUTHORS: E. Janssen [dtc], P. Leao [dtc], M. Preto [dtc], A. Dax [com]
+LICENSE: CC BY-SA
+COPYRIGHT: Copyright (C) Eawag 2023
+PUBLICATION: 10.1371/journal.pone.0172850 ;10.1002/ange.202015105; 10.1002/anie.202015105
+COMMENT: CONFIDENCE 2a
+COMMENT: CyanoMetDB_ID 15
+CH$NAME: Nocuolin A
+CH$NAME: 1-(4,6-dipentyl-5,6-dihydro-2H-1,2,3-oxadiazin-2-yl)-3-hydroxypropan-1-one
+CH$NAME: 1-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-hydroxypropan-1-one
+CH$COMPOUND_CLASS: Cyanobacterial metabolite
+CH$FORMULA: C16H30N2O3
+CH$EXACT_MASS: 298.2256428
+CH$SMILES: CCCCCC1CC(CCCCC)=NN(C(CCO)=O)O1
+CH$IUPAC: InChI=1S/C16H30N2O3/c1-3-5-7-9-14-13-15(10-8-6-4-2)21-18(17-14)16(20)11-12-19/h15,19H,3-13H2,1-2H3
+CH$LINK: PUBCHEM CID:129017397
+CH$LINK: INCHIKEY MPGIDXBHXRMMSY-UHFFFAOYSA-N
+CH$LINK: CHEMSPIDER 111054822
+AC$INSTRUMENT: Exploris 240 Thermo Scientific
+AC$INSTRUMENT_TYPE: LC-ESI-QFT
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
+AC$MASS_SPECTROMETRY: RESOLUTION 15000
+AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-326
+AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
+AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 11.908 min
+MS$FOCUSED_ION: BASE_PEAK 299.2319
+MS$FOCUSED_ION: PRECURSOR_M/Z 299.2329
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
+MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
+MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
+PK$SPLASH: splash10-0002-9550000000-f9891c3ed9a96586484c
+PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
+  55.0542 C4H7+ 1 55.0542 0.39
+  57.0699 C4H9+ 1 57.0699 1.07
+  69.0699 C5H9+ 1 69.0699 0.67
+  71.0856 C5H11+ 1 71.0855 0.82
+  73.0285 C3H5O2+ 1 73.0284 0.85
+  83.0856 C6H11+ 1 83.0855 0.31
+  97.1012 C7H13+ 1 97.1012 0.64
+  99.0804 C6H11O+ 1 99.0804 -0.4
+  110.0964 C7H12N+ 1 110.0964 -0.61
+  115.0752 C6H11O2+ 1 115.0754 -1.58
+  127.123 C7H15N2+ 1 127.123 -0.16
+  129.0659 C5H9N2O2+ 1 129.0659 0.44
+  181.1334 C10H17N2O+ 1 181.1335 -0.76
+  199.144 C10H19N2O2+ 1 199.1441 -0.35
+  227.2114 C13H27N2O+ 1 227.2118 -1.59
+  299.2323 C16H31N2O3+ 1 299.2329 -2.18
+PK$NUM_PEAK: 16
+PK$PEAK: m/z int. rel.int.
+  55.0542 41884264 231
+  57.0699 22417766 123
+  69.0699 96451088 532
+  71.0856 10122489 55
+  73.0285 75889488 419
+  83.0856 61808964 341
+  97.1012 31650948 174
+  99.0804 16415046 90
+  110.0964 33387502 184
+  115.0752 7387156 40
+  127.123 72429944 400
+  129.0659 11699089 64
+  181.1334 13506045 74
+  199.144 72631328 401
+  227.2114 24186996 133
+  299.2323 180796832 999
+//

Eawag/MSBNK-EAWAG-EC001503.txt

@@ -0,0 +1,72 @@
+ACCESSION: MSBNK-EAWAG-EC001503
+RECORD_TITLE: Nocuolin A; LC-ESI-QFT; MS2; CE: 25%; R=15000; [M+H]+; First mass: 40
+DATE: 2024.02.22
+AUTHORS: E. Janssen [dtc], P. Leao [dtc], M. Preto [dtc], A. Dax [com]
+LICENSE: CC BY-SA
+COPYRIGHT: Copyright (C) Eawag 2023
+PUBLICATION: 10.1371/journal.pone.0172850 ;10.1002/ange.202015105; 10.1002/anie.202015105
+COMMENT: CONFIDENCE 2a
+COMMENT: CyanoMetDB_ID 15
+CH$NAME: Nocuolin A
+CH$NAME: 1-(4,6-dipentyl-5,6-dihydro-2H-1,2,3-oxadiazin-2-yl)-3-hydroxypropan-1-one
+CH$NAME: 1-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-hydroxypropan-1-one
+CH$COMPOUND_CLASS: Cyanobacterial metabolite
+CH$FORMULA: C16H30N2O3
+CH$EXACT_MASS: 298.2256428
+CH$SMILES: CCCCCC1CC(CCCCC)=NN(C(CCO)=O)O1
+CH$IUPAC: InChI=1S/C16H30N2O3/c1-3-5-7-9-14-13-15(10-8-6-4-2)21-18(17-14)16(20)11-12-19/h15,19H,3-13H2,1-2H3
+CH$LINK: PUBCHEM CID:129017397
+CH$LINK: INCHIKEY MPGIDXBHXRMMSY-UHFFFAOYSA-N
+CH$LINK: CHEMSPIDER 111054822
+AC$INSTRUMENT: Exploris 240 Thermo Scientific
+AC$INSTRUMENT_TYPE: LC-ESI-QFT
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal)
+AC$MASS_SPECTROMETRY: RESOLUTION 15000
+AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-326
+AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
+AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 11.908 min
+MS$FOCUSED_ION: BASE_PEAK 299.2319
+MS$FOCUSED_ION: PRECURSOR_M/Z 299.2329
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
+MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
+MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
+PK$SPLASH: splash10-05vk-9510000000-15899d3c04bc8fee0cb1
+PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
+  45.0336 C2H5O+ 1 45.0335 2.49
+  55.0542 C4H7+ 1 55.0542 0.12
+  57.0699 C4H9+ 1 57.0699 0.4
+  69.0699 C5H9+ 1 69.0699 0.45
+  71.0855 C5H11+ 1 71.0855 -1
+  73.0284 C3H5O2+ 1 73.0284 0.43
+  82.0651 C5H8N+ 1 82.0651 -0.65
+  83.0856 C6H11+ 1 83.0855 0.76
+  97.1011 C7H13+ 1 97.1012 -0.62
+  110.0965 C7H12N+ 1 110.0964 0.29
+  127.123 C7H15N2+ 1 127.123 0.32
+  129.0658 C5H9N2O2+ 1 129.0659 -0.27
+  199.1436 C10H19N2O2+ 1 199.1441 -2.34
+  299.2324 C16H31N2O3+ 1 299.2329 -1.57
+PK$NUM_PEAK: 14
+PK$PEAK: m/z int. rel.int.
+  45.0336 5889910.5 54
+  55.0542 60323048 554
+  57.0699 22040756 202
+  69.0699 103690984 953
+  71.0855 17004278 156
+  73.0284 81208432 746
+  82.0651 16488373 151
+  83.0856 57920168 532
+  97.1011 28927616 265
+  110.0965 53109388 488
+  127.123 108678120 999
+  129.0658 17926412 164
+  199.1436 71696728 659
+  299.2324 53616852 492
+//

Eawag/MSBNK-EAWAG-EC001504.txt

@@ -0,0 +1,74 @@
+ACCESSION: MSBNK-EAWAG-EC001504
+RECORD_TITLE: Nocuolin A; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+; First mass: 40
+DATE: 2024.02.22
+AUTHORS: E. Janssen [dtc], P. Leao [dtc], M. Preto [dtc], A. Dax [com]
+LICENSE: CC BY-SA
+COPYRIGHT: Copyright (C) Eawag 2023
+PUBLICATION: 10.1371/journal.pone.0172850 ;10.1002/ange.202015105; 10.1002/anie.202015105
+COMMENT: CONFIDENCE 2a
+COMMENT: CyanoMetDB_ID 15
+CH$NAME: Nocuolin A
+CH$NAME: 1-(4,6-dipentyl-5,6-dihydro-2H-1,2,3-oxadiazin-2-yl)-3-hydroxypropan-1-one
+CH$NAME: 1-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-hydroxypropan-1-one
+CH$COMPOUND_CLASS: Cyanobacterial metabolite
+CH$FORMULA: C16H30N2O3
+CH$EXACT_MASS: 298.2256428
+CH$SMILES: CCCCCC1CC(CCCCC)=NN(C(CCO)=O)O1
+CH$IUPAC: InChI=1S/C16H30N2O3/c1-3-5-7-9-14-13-15(10-8-6-4-2)21-18(17-14)16(20)11-12-19/h15,19H,3-13H2,1-2H3
+CH$LINK: PUBCHEM CID:129017397
+CH$LINK: INCHIKEY MPGIDXBHXRMMSY-UHFFFAOYSA-N
+CH$LINK: CHEMSPIDER 111054822
+AC$INSTRUMENT: Exploris 240 Thermo Scientific
+AC$INSTRUMENT_TYPE: LC-ESI-QFT
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
+AC$MASS_SPECTROMETRY: RESOLUTION 15000
+AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-326
+AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
+AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 11.908 min
+MS$FOCUSED_ION: BASE_PEAK 299.2319
+MS$FOCUSED_ION: PRECURSOR_M/Z 299.2329
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
+MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
+MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
+PK$SPLASH: splash10-07na-9500000000-dde811e9363db6de1fb9
+PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
+  45.0335 C2H5O+ 1 45.0335 0.97
+  55.0542 C4H7+ 1 55.0542 -0.16
+  57.0699 C4H9+ 1 57.0699 -0.13
+  69.0699 C5H9+ 1 69.0699 0.45
+  73.0284 C3H5O2+ 1 73.0284 0.53
+  82.0652 C5H8N+ 1 82.0651 0.37
+  83.0856 C6H11+ 1 83.0855 0.4
+  93.0702 C7H9+ 1 93.0699 3.91
+  97.1012 C7H13+ 1 97.1012 -0.07
+  99.0802 C6H11O+ 1 99.0804 -1.94
+  110.0964 C7H12N+ 1 110.0964 -0.33
+  127.123 C7H15N2+ 1 127.123 -0.04
+  129.066 C5H9N2O2+ 1 129.0659 1.15
+  181.1333 C10H17N2O+ 1 181.1335 -1.43
+  199.1439 C10H19N2O2+ 1 199.1441 -1.19
+PK$NUM_PEAK: 15
+PK$PEAK: m/z int. rel.int.
+  45.0335 9600773 83
+  55.0542 79675560 692
+  57.0699 22660476 196
+  69.0699 113210136 984
+  73.0284 85611872 744
+  82.0652 26033550 226
+  83.0856 52883784 459
+  93.0702 6864699 59
+  97.1012 20104316 174
+  99.0802 14675253 127
+  110.0964 66038400 574
+  127.123 114922664 999
+  129.066 16057752 139
+  181.1333 16254270 141
+  199.1439 53767516 467
+//

Eawag/MSBNK-EAWAG-EC001505.txt

@@ -0,0 +1,70 @@
+ACCESSION: MSBNK-EAWAG-EC001505
+RECORD_TITLE: Nocuolin A; LC-ESI-QFT; MS2; CE: 40%; R=15000; [M+H]+; First mass: 40
+DATE: 2024.02.22
+AUTHORS: E. Janssen [dtc], P. Leao [dtc], M. Preto [dtc], A. Dax [com]
+LICENSE: CC BY-SA
+COPYRIGHT: Copyright (C) Eawag 2023
+PUBLICATION: 10.1371/journal.pone.0172850 ;10.1002/ange.202015105; 10.1002/anie.202015105
+COMMENT: CONFIDENCE 2a
+COMMENT: CyanoMetDB_ID 15
+CH$NAME: Nocuolin A
+CH$NAME: 1-(4,6-dipentyl-5,6-dihydro-2H-1,2,3-oxadiazin-2-yl)-3-hydroxypropan-1-one
+CH$NAME: 1-(4,6-dipentyl-5,6-dihydrooxadiazin-2-yl)-3-hydroxypropan-1-one
+CH$COMPOUND_CLASS: Cyanobacterial metabolite
+CH$FORMULA: C16H30N2O3
+CH$EXACT_MASS: 298.2256428
+CH$SMILES: CCCCCC1CC(CCCCC)=NN(C(CCO)=O)O1
+CH$IUPAC: InChI=1S/C16H30N2O3/c1-3-5-7-9-14-13-15(10-8-6-4-2)21-18(17-14)16(20)11-12-19/h15,19H,3-13H2,1-2H3
+CH$LINK: PUBCHEM CID:129017397
+CH$LINK: INCHIKEY MPGIDXBHXRMMSY-UHFFFAOYSA-N
+CH$LINK: CHEMSPIDER 111054822
+AC$INSTRUMENT: Exploris 240 Thermo Scientific
+AC$INSTRUMENT_TYPE: LC-ESI-QFT
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
+AC$MASS_SPECTROMETRY: RESOLUTION 15000
+AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-326
+AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
+AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 11.908 min
+MS$FOCUSED_ION: BASE_PEAK 299.2319
+MS$FOCUSED_ION: PRECURSOR_M/Z 299.2329
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
+MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
+MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
+PK$SPLASH: splash10-0cn9-9400000000-5fa78561693667314dd0
+PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
+  55.0543 C4H7+ 1 55.0542 0.46
+  57.0699 C4H9+ 1 57.0699 0.94
+  69.0699 C5H9+ 1 69.0699 0.45
+  71.0856 C5H11+ 1 71.0855 0.5
+  72.0809 C4H10N+ 1 72.0808 1.34
+  73.0284 C3H5O2+ 1 73.0284 0.33
+  82.0651 C5H8N+ 1 82.0651 -0.19
+  83.0855 C6H11+ 1 83.0855 0.21
+  93.0703 C7H9+ 1 93.0699 4.07
+  110.0964 C7H12N+ 1 110.0964 -0.33
+  127.123 C7H15N2+ 1 127.123 0.08
+  129.066 C5H9N2O2+ 1 129.0659 1.39
+  199.1441 C10H19N2O2+ 1 199.1441 0.11
+PK$NUM_PEAK: 13
+PK$PEAK: m/z int. rel.int.
+  55.0543 91241392 907
+  57.0699 16332873 162
+  69.0699 100412040 999
+  71.0856 15017332 149
+  72.0809 5084782.5 50
+  73.0284 80306880 798
+  82.0651 37279824 370
+  83.0855 40515604 403
+  93.0703 12315182 122
+  110.0964 58941352 586
+  127.123 91243168 907
+  129.066 12388839 123
+  199.1441 19186808 190
+//