ACCESSION: MSBNK-RIKEN_IMS-LQB00644
RECORD_TITLE: PG 36:2; LC-ESI-QTOF; MS2
DATE: 2023.12.21 (Created 2016.10.03)
AUTHORS: Kazutaka Ikeda, Hiroshi Tsugawa, Makoto Arita, RIKEN Center for Integrative Medical Sciences, Japan
LICENSE: CC BY
COPYRIGHT: Copyright(C) 2017 RIKEN IMS
COMMENT: Found in mouse lung; TwoDicalId=97; MgfFile=160901_Lung_EPA_Neg_09; MgfId=645

CH$NAME: PG 36:2
CH$COMPOUND_CLASS: PG
CH$FORMULA: C₄₂H₇₉O₁₀P
CH$EXACT_MASS: 774.541087
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,39-40,43-44H,3-11,13,15-17,19,21-38H2,1-2H3,(H,47,48)/b14-12-,20-18-
CH$LINK: INCHIKEY JPRWHUSRRGNLOV-MLWYYCKJSA-N
CH$LINK: PUBCHEM CID:138187875

AC$INSTRUMENT: AB Sciex TripleTOF 5600+ system (Q-TOF) equipped with a DuoSpray ion source
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45V
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity UPLC Peptide BEH C18 column (50*2.1 mm; 1.7 um; 130A)(Waters Co.,Milford, MA, USA)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 45 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min 0% B; 1 min 0% B; 5 min 40% B; 7.5 min 64% B; 12.0 min 64% B; 12.5 min 82.5% B, 19 min 85% B; 20 min 95% B; 20.1 min 0% B; 25 min 0% B.
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.798505
AC$CHROMATOGRAPHY: SOLVENT A 1:1:3 acetonitrile:methanol:water (v/v/v) with 5 mM ammonium acetate and 10 nM EDTA.
AC$CHROMATOGRAPHY: SOLVENT B 100% isopropanol with 5 mM ammonium acetate and 10 nM EDTA.

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 773.5283

PK$SPLASH: splash10-00fr-0090000700-119bf8e852b91e579bfa
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  78.961 100 9
  152.996 316 30
  171.004 101 9
  171.014 50 4
  195.009 30 2
  209.017 50 4
  227.032 132 12
  253.201 33 3
  255.224 173 16
  255.236 102 9
  278.362 51 4
  279.231 10020 976
  280.238 52 5
  281.245 1103 107
  281.264 124 12
  283.264 3564 347
  307.265 407 39
  309.273 53 5
  415.228 80 7
  419.255 235 22
  437.267 50 4
  457.235 30 2
  459.251 50 4
  461.268 70 6
  465.279 40 3
  477.264 30 2
  479.267 111 10
  483.26 20 1
  489.27 142 13
  493.26 50 4
  493.291 234 22
  493.326 60 5
  507.264 30 2
  511.285 173 16
  511.307 204 19
  699.533 100 9
  713.513 21 2
  741.465 553 53
  741.502 1570 153
  741.539 194 18
  741.57 50 4
  771.02 20 1
  771.098 80 7
  772.606 31 3
  773.448 92 8
  773.531 10258 999
  774.499 30 2
//