ACCESSION: MSBNK-Antwerp_Univ-METOX_N108312_A098
RECORD_TITLE: Prostaglandin A1; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H2O+H]+
DATE: 2022.04.08
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1661
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.182 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid

MS$FOCUSED_ION: BASE_PEAK 301.2168
MS$FOCUSED_ION: PRECURSOR_M/Z 319.2268
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 62993
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$SPLASH: splash10-05r3-7900000000-6c0b706df1ec650af85a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0376 C6H5+ 1 77.0386 -12.34
  79.0542 C6H7+ 1 79.0542 -0.47
  81.0692 C6H9+ 1 81.0699 -7.8
  91.0542 C7H7+ 1 91.0542 -0.05
  93.0696 C7H9+ 1 93.0699 -2.76
  95.048 C6H7O+ 1 95.0491 -11.65
  95.0834 C7H11+ 1 95.0855 -22.89
  96.0802 C3H12O3+ 1 96.0781 21.94
  97.0645 C6H9O+ 1 97.0648 -2.91
  103.0529 C8H7+ 1 103.0542 -12.47
  104.0607 C8H8+ 1 104.0621 -12.63
  105.07 C8H9+ 1 105.0699 0.89
  107.0473 C7H7O+ 1 107.0491 -17.63
  108.1127 C5H16O2+ 1 108.1145 -16.06
  109.1024 C8H13+ 1 109.1012 11.24
  115.0544 C9H7+ 1 115.0542 1.59
  116.0639 C9H8+ 1 116.0621 15.81
  117.0692 C9H9+ 1 117.0699 -5.83
  119.0482 C8H7O+ 1 119.0491 -7.75
  119.0856 C9H11+ 1 119.0855 0.79
  121.0628 C8H9O+ 1 121.0648 -16.37
  121.0991 C9H13+ 1 121.1012 -17.39
  128.0606 C10H8+ 1 128.0621 -11.4
  129.0688 C10H9+ 1 129.0699 -8.53
  131.0471 C9H7O+ 1 131.0491 -15.58
  131.0834 C10H11+ 1 131.0855 -16.22
  132.0586 C9H8O+ 1 132.057 12.21
  133.0646 C9H9O+ 1 133.0648 -1.77
  135.0783 C9H11O+ 1 135.0804 -16.08
  142.0753 C11H10+ 1 142.0777 -16.92
  143.083 C11H11+ 1 143.0855 -17.49
  144.0541 C10H8O+ 1 144.057 -20.02
  145.0616 C10H9O+ 1 145.0648 -21.67
  145.098 C11H13+ 1 145.1012 -22.13
  146.0712 C10H10O+ 1 146.0726 -9.64
  147.0818 C10H11O+ 1 147.0804 9.17
  148.1222 C11H16+ 1 148.1247 -16.41
  149.1313 C11H17+ 1 149.1325 -7.58
  161.0959 C11H13O+ 1 161.0961 -1.18
  173.0943 C12H13O+ 1 173.0961 -10.45
  211.1445 C16H19+ 1 211.1481 -17.34
  215.141 C15H19O+ 1 215.143 -9.44
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  77.0376 1020.5 418
  79.0542 2361.1 968
  81.0692 628.1 257
  91.0542 2435.5 999
  93.0696 682 279
  95.048 55.5 22
  95.0834 73.9 30
  96.0802 256.2 105
  97.0645 296.8 121
  103.0529 89.1 36
  104.0607 64 26
  105.07 2061.3 845
  107.0473 109.5 44
  108.1127 15 6
  109.1024 224.3 91
  115.0544 653.9 268
  116.0639 119.8 49
  117.0692 1081.2 443
  119.0482 69.1 28
  119.0856 591.9 242
  121.0628 449.8 184
  121.0991 48.2 19
  128.0606 378.9 155
  129.0688 707.8 290
  131.0471 138 56
  131.0834 379 155
  132.0586 256 105
  133.0646 436.3 178
  135.0783 58.8 24
  142.0753 189.9 77
  143.083 262 107
  144.0541 82.5 33
  145.0616 96 39
  145.098 317 130
  146.0712 165.7 67
  147.0818 226.9 93
  148.1222 50.2 20
  149.1313 125.6 51
  161.0959 39.2 16
  173.0943 92.4 37
  211.1445 60.5 24
  215.141 157.8 64
//