ACCESSION: MSBNK-RIKEN_IMS-LQB00256
RECORD_TITLE: PG 36:1; 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=383; MgfFile=160827_Kidney_EPA_Neg_06; MgfId=1084

CH$NAME: PG 36:1
CH$COMPOUND_CLASS: PG
CH$FORMULA: C₄₂H₈₁O₁₀P
CH$EXACT_MASS: 776.556737
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC
CH$IUPAC: InChI=1S/C42H81O10P/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/h18,20,39-40,43-44H,3-17,19,21-38H2,1-2H3,(H,47,48)/b20-18-
CH$LINK: INCHIKEY ZEFGRNLJASLRBZ-ZZEZOPTASA-N
CH$LINK: PUBCHEM CID:71767679

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 9.180191
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 775.5406

PK$SPLASH: splash10-0059-0062000900-94b194a1951fad32001a
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  152.994 203 65
  171.008 50 16
  227.032 60 19
  255.226 246 79
  255.239 225 72
  280.36 31 9
  281.248 2294 737
  283.263 929 298
  297.254 21 6
  309.275 1548 497
  391.228 92 29
  419.224 50 16
  419.269 33 10
  459.763 20 6
  465.257 30 9
  483.277 40 12
  491.269 40 12
  493.29 70 22
  509.29 23 7
  511.276 60 19
  511.298 111 35
  675.479 60 19
  701.562 90 28
  743.549 30 9
  773.078 30 9
  775.495 252 81
  775.533 3110 999
  775.562 1552 499
  775.612 78 25
//