ACCESSION: MSBNK-Antwerp_Univ-METOX_N108326_9C9C
RECORD_TITLE: Prostaglandin A1; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]-
DATE: 2022.04.09
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1083
CH$NAME: Prostaglandin A1
CH$NAME: 7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C20H32O4
CH$EXACT_MASS: 336.2301
CH$SMILES: CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)O
CH$IUPAC: InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1
CH$LINK: CAS
14152-28-4
CH$LINK: CHEBI
15545
CH$LINK: LIPIDMAPS
LMFA03010005
CH$LINK: PUBCHEM
CID:5281912
CH$LINK: INCHIKEY
BGKHCLZFGPIKKU-LDDQNKHRSA-N
CH$LINK: CHEMSPIDER
4445196
AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1534
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.169 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate
MS$FOCUSED_ION: BASE_PEAK 317.2129
MS$FOCUSED_ION: PRECURSOR_M/Z 335.2228
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 37486
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1
PK$SPLASH: splash10-06si-2900000000-18e21915c5440cf8c768
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
80.0267 C5H4O- 1 80.0268 -1.25
81.0338 C5H5O- 1 81.0346 -10.3
83.0501 C5H7O- 1 83.0502 -1.4
85.0663 C5H9O- 1 85.0659 4.74
95.0489 C6H7O- 1 95.0502 -14.09
106.0414 C7H6O- 1 106.0424 -9.13
107.0487 C7H7O- 1 107.0502 -14.68
109.0668 C7H9O- 1 109.0659 8.29
113.098 C7H13O- 1 113.0972 7.08
120.0605 C8H8O- 1 120.0581 20.67
121.0641 C8H9O- 1 121.0659 -14.63
128.06 C10H8- 1 128.0631 -24.69
130.0425 C9H6O- 1 130.0424 0.87
131.0471 C9H7O- 1 131.0502 -24.12
133.0676 C9H9O- 1 133.0659 12.93
135.0805 C9H11O- 1 135.0815 -7.97
137.1 C9H13O- 1 137.0972 20.66
143.0851 C11H11- 1 143.0866 -10.63
144.0607 C10H8O- 1 144.0581 18.5
145.0668 C10H9O- 1 145.0659 6.04
148.0867 C10H12O- 1 148.0894 -18.28
149.0972 C10H13O- 1 149.0972 -0.08
157.0677 C11H9O- 1 157.0659 11.74
159.0841 C11H11O- 1 159.0815 16.08
160.0861 C11H12O- 1 160.0894 -20.55
161.0964 C11H13O- 1 161.0972 -5.05
163.1144 C11H15O- 1 163.1128 9.3
173.1323 C13H17- 1 173.1336 -7.12
175.111 C12H15O- 1 175.1128 -10.63
177.1266 C12H17O- 1 177.1285 -10.48
179.1457 C12H19O- 1 179.1441 8.54
187.1114 C13H15O- 1 187.1128 -7.93
189.1279 C13H17O- 1 189.1285 -3.02
190.1347 C13H18O- 1 190.1363 -8.7
191.1431 C13H19O- 1 191.1441 -5.21
203.149 C14H19O- 1 203.1441 23.83
209.1158 C12H17O3- 1 209.1183 -12.02
215.1415 C15H19O- 1 215.1441 -12.21
259.1313 C16H19O3- 1 259.134 -10.13
281.1897 C20H25O- 1 281.1911 -4.93
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
80.0267 702.8 852
81.0338 401.4 486
83.0501 204.8 248
85.0663 114.1 138
95.0489 210 254
106.0414 539.2 653
107.0487 78.4 95
109.0668 823.8 999
113.098 680.2 824
120.0605 143.9 174
121.0641 176.5 213
128.06 46 55
130.0425 257 311
131.0471 278.3 337
133.0676 69 83
135.0805 270.3 327
137.1 38 46
143.0851 101.1 122
144.0607 62.6 75
145.0668 68.6 83
148.0867 17.7 21
149.0972 160 193
157.0677 125.1 151
159.0841 75.1 91
160.0861 105 127
161.0964 35.3 42
163.1144 284 344
173.1323 45.1 54
175.111 76.5 92
177.1266 255.2 309
179.1457 48.5 58
187.1114 48.8 59
189.1279 113.8 137
190.1347 34.9 42
191.1431 61 73
203.149 88 106
209.1158 245.2 297
215.1415 45.1 54
259.1313 54.6 66
281.1897 69.6 84
//
