ACCESSION: MSBNK-ISAS_Dortmund-IA000422
RECORD_TITLE: PGI2; LC-ESI-QTOF; MS2; CE: 20.0; R=N/A; [M-H]-
DATE: 2018.11.21
AUTHORS: Nils Hoffmann, Dominik Kopczynski, Bing Peng
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2019, Leibniz Institut fuer Analytische Wissenschaften - ISAS - e.V., Dortmund, Germany
COMMENT: CONFIDENCE standard compound
COMMENT: NATIVE_RUN_ID STD_neg_MSMS_1min0196.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: PGI2
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₂O₅
CH$EXACT_MASS: 352.22497
CH$SMILES: [H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])C\C(O2)=C\CCCC(O)=O
CH$IUPAC: InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1
CH$LINK: CHEBI CHEBI:15552
CH$LINK: LIPIDMAPS LMFA03010087
CH$LINK: INCHIKEY KAQKFAOMNZTLHT-OZUDYXHBSA-N
CH$LINK: PUBCHEM CID:5282411

AC$INSTRUMENT: Agilent QTof 6545, Agilent Technologies [MS:1000490]
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 eV
AC$MASS_SPECTROMETRY: RESOLUTION N/A

MS$FOCUSED_ION: BASE_PEAK 351.217712402344
MS$FOCUSED_ION: PRECURSOR_M/Z 351.217712402344
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-053i-5793000000-0f7d97424451df431916
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  83.0503128817346 83.050 83.0503 0.1551076227357778
  105.07107687275571 105.071 105.0711 -0.22011042323076344
  187.1485306577256 187.149 187.1494 -4.645177993769971
  189.12853401014672 189.129 189.1286 -0.34891525281263314
  205.15959813234852 205.160 205.1599 -1.4713774547208096
  215.10729328305135 215.108 215.1079 -2.820523786679962
  271.20754044790306 271.207 271.2069 2.361473484037339
  315.19726243044965 315.197 315.1966 2.1016421169054733
  351.21638630905636 precursor 351.217697814909 -3.7341678987148
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  83.0503128817346 457.73466 999
  105.07107687275571 71.26656 165
  187.1485306577256 211.13596 474
  189.12853401014672 272.37395 563
  205.15959813234852 368.6752 849
  215.10729328305135 112.00455 258
  271.20754044790306 211.35744 398
  315.19726243044965 109.18939 234
  351.21638630905636 187.44643 402
//