ACCESSION: MSBNK-RIKEN_IMS-LQB00631
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 kidney; TwoDicalId=80; MgfFile=160827_Kidney_EPA_Neg_09; MgfId=986

CH$NAME: PG 36:2
CH$COMPOUND_CLASS: PG
CH$FORMULA: C₄₂H₇₉O₁₀P
CH$EXACT_MASS: 774.541087
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,39-40,43-44H,3-10,12,14-16,19-38H2,1-2H3,(H,47,48)/b13-11-,18-17-
CH$LINK: INCHIKEY KDFIYBDWNQKADP-BCTRXSSUSA-N
CH$LINK: PUBCHEM CID:138192286

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 8.780381
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 773.5282

PK$SPLASH: splash10-05fr-0065000900-5f9e37def1f257767b75
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  78.958 102 5
  152.987 112 6
  152.997 327 18
  170.999 91 5
  171.01 143 7
  209.021 80 4
  227.028 122 6
  227.049 62 3
  255.23 3820 210
  261.217 45 2
  279.187 41 2
  279.23 6394 353
  280.237 40 2
  281.233 61 3
  281.25 522 28
  282.377 52 2
  283.262 2641 145
  307.263 11789 650
  308.268 41 2
  391.224 326 17
  409.225 40 2
  415.219 40 2
  419.236 81 4
  419.255 142 7
  443.254 53 2
  465.228 60 3
  465.266 173 9
  483.256 162 8
  483.271 254 14
  483.285 92 5
  489.25 60 3
  493.292 143 7
  507.268 30 1
  511.269 40 2
  511.297 246 13
  517.262 40 2
  517.299 96 5
  535.291 83 4
  699.52 204 11
  699.542 214 11
  699.591 60 3
  741.484 235 12
  741.516 416 22
  771.051 33 1
  771.083 53 2
  771.126 40 2
  773.458 181 9
  773.526 18111 999
  773.635 53 2
  774.506 26 1
  774.549 33 1
//