diff --git a/pgf2 alpha b/pgf2 alpha new file mode 100644 index 00000000000..1d3e5e6a6ba --- /dev/null +++ b/pgf2 alpha @@ -0,0 +1,42 @@ +ACCESSION: MSBNK-MIYAMOTOLAB_USP +RECORD_TITLE: PGF2a; LC-ESI-QFT; MS2; CE: unknown; R=30.000; [M-H]- +DATE: 2025.04.24 +AUTHORS: Julia Rosangela Sayuri MIYAMITOLAB_USP +LICENSE: CC BY +COPYRIGHT: Copyright (C) 2025, USP +COMMENT: Sample acquired via negative mode ESI. Collision energy not specified. Precursor +m/z 353.2. Retention time ~1.0 min. +COMMENT: NATIVE_RUN_ID 2025.03.26_Julia_Rosangela_NEG_PGF2a.mzML +COMMENT: PROCESSING Conversion to mzML using ProteoWizard +CH$NAME: PGF2a +CH$COMPOUND_CLASS: Lipid; Prostaglandin +CH$FORMULA: C20H34O5 +CH$EXACT_MASS: 354.24023 +CH$SMILES: CC(=CCC1C(C(CC1CCC(=O)O)O)CCC=C(C)C)O +CH$IUPAC: InChI=1S/C20H34O5/c1-14(2)7-6-8-15-9-10-16(19(22)23)11-12-17(15)13- +18(21)20(24)25/h6,8,15-18H,1,7,9-13H2,2-5H3,(H,22,23)(H,24,25) +CH$LINK: PUBCHEM CID:5280360 +CH$LINK: INCHIKEY: PXGPLTODNUVGFL-YNNPMVKQSA-N +AC$INSTRUMENT: Q-Exactive HF, Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY unknown +AC$MASS_SPECTROMETRY: RESOLUTION 30.000 +MS$FOCUSED_ION: BASE_PEAK 353.2427 +MS$FOCUSED_ION: PRECURSOR_M/Z 353.2 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-0002-0900000000-05f3d1d532c7ea5fc3c1 +PK$ANNOTATION: m/z annotation exact_mass error(ppm) + +235.14 fragment - - +309.21 fragment - - +353.24 precursor 353.2427 0.000 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. +235.14 5000 13 +309.21 8000 22 +353.24 36963 100 +//