ACCESSION: MSBNK-RIKEN_IMS-LQB00633
RECORD_TITLE: PG 36:3; 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=640; MgfFile=160827_Kidney_EPA_Neg_09; MgfId=876

CH$NAME: PG 36:3
CH$COMPOUND_CLASS: PG
CH$FORMULA: C₄₂H₇₇O₁₀P
CH$EXACT_MASS: 772.525437
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C42H77O10P/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/h5,7,11,13,17-18,39-40,43-44H,3-4,6,8-10,12,14-16,19-38H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-
CH$LINK: INCHIKEY CLWMQONPFNUMKX-SVNQLWEDSA-N
CH$LINK: PUBCHEM CID:138136335

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 8.485966
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 771.5146

PK$SPLASH: splash10-00di-0052000900-0e6fffe56eb4a2e19d02
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  246.98 30 38
  253.211 30 38
  255.237 162 208
  256.23 70 90
  257.243 43 55
  279.232 447 575
  281.247 572 736
  281.275 61 78
  293.215 30 38
  303.236 82 105
  304.238 121 155
  305.242 224 288
  307.258 70 90
  391.222 20 25
  415.217 40 51
  437.263 23 29
  507.27 53 68
  738.442 20 25
  739.469 187 240
  739.509 70 90
  753.468 21 27
  771.452 71 91
  771.482 450 579
  771.499 523 673
  771.525 777 999
  771.576 60 77
//