ACCESSION: MSBNK-Antwerp_Univ-METOX_N108426_9C9C
RECORD_TITLE: Prostaglandin E1; 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 1084
CH$NAME: Prostaglandin E1
CH$NAME: Alprostadil
CH$NAME: 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C20H34O5
CH$EXACT_MASS: 354.2406
CH$SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O
CH$IUPAC: InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1
CH$LINK: CAS
745-65-3
CH$LINK: CHEBI
15544
CH$LINK: KEGG
D00180
CH$LINK: LIPIDMAPS
LMFA03010134
CH$LINK: PUBCHEM
CID:5280723
CH$LINK: INCHIKEY
GMVPRGQOIOIIMI-DWKJAMRDSA-N
CH$LINK: CHEMSPIDER
4444306
AC$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 71-1612
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.141 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$FOCUSED_ION: BASE_PEAK 980.0164
MS$FOCUSED_ION: PRECURSOR_M/Z 353.2333
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 31153
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: splash10-0bu3-3910000000-5f9a4ed3a19be334ba02
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
80.0261 C5H4O- 1 80.0268 -7.96
81.0343 C5H5O- 1 81.0346 -3.76
83.0499 C5H7O- 1 83.0502 -3.8
85.0666 C5H9O- 1 85.0659 8.16
91.02 C6H3O- 1 91.0189 11.68
91.0569 C7H7- 1 91.0553 16.95
93.0351 C6H5O- 1 93.0346 5.98
93.0722 C7H9- 1 93.071 12.93
95.0495 C6H7O- 1 95.0502 -7.47
106.0415 C7H6O- 1 106.0424 -8.33
107.0494 C7H7O- 1 107.0502 -7.68
109.0639 C7H9O- 1 109.0659 -18.4
113.0623 C6H9O2- 1 113.0608 13.43
113.0971 C7H13O- 1 113.0972 -1.15
119.0492 C8H7O- 1 119.0502 -8.87
123.0813 C8H11O- 1 123.0815 -1.99
131.0506 C9H7O- 1 131.0502 2.48
134.0722 C9H10O- 1 134.0737 -11.39
135.081 C9H11O- 1 135.0815 -4.24
146.0713 C10H10O- 1 146.0737 -16.56
147.1155 C11H15- 1 147.1179 -16.3
162.1044 C11H14O- 1 162.105 -3.68
163.1109 C11H15O- 1 163.1128 -11.63
165.1244 C11H17O- 1 165.1285 -25
179.142 C12H19O- 1 179.1441 -11.85
183.0103 C11H3O3- 1 183.0088 8.27
189.1262 C13H17O- 1 189.1285 -12.1
199.1143 C14H15O- 1 199.1128 7.11
203.1406 C14H19O- 1 203.1441 -17.33
205.1564 C14H21O- 1 205.1598 -16.7
221.1896 C15H25O- 1 221.1911 -6.61
223.1331 C13H19O3- 1 223.134 -3.88
223.1606 C10H23O5- 1 223.1551 24.67
229.1961 C17H25- 1 229.1962 -0.45
243.1783 C17H23O- 1 243.1754 11.81
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
80.0261 168.1 354
81.0343 220.3 464
83.0499 92.4 194
85.0666 81.8 172
91.02 222.6 468
91.0569 56.5 119
93.0351 252.2 531
93.0722 20.2 42
95.0495 126.4 266
106.0415 429.6 904
107.0494 162.1 341
109.0639 410 863
113.0623 85.2 179
113.0971 279 587
119.0492 225.4 474
123.0813 168.1 354
131.0506 355.1 748
134.0722 137 288
135.081 170.2 358
146.0713 78.6 165
147.1155 175.8 370
162.1044 76.4 160
163.1109 474.3 999
165.1244 76.3 160
179.142 99.2 209
183.0103 39.3 82
189.1262 92 193
199.1143 54.4 114
203.1406 53.4 112
205.1564 42 88
221.1896 121 254
223.1331 130.3 274
223.1606 26.3 55
229.1961 151.6 319
243.1783 66.9 140
//
