ACCESSION: MSBNK-RIKEN_IMS-LQB00246
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 muscle; TwoDicalId=225; MgfFile=160824_Muscle_normal_Neg_01; MgfId=708

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 8.782153
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 773.5335

PK$SPLASH: splash10-00di-0062000900-f2a69e0c45f830ac27e3
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  152.996 170 32
  171.009 74 14
  227.031 20 3
  253.214 30 5
  255.236 428 82
  279.232 2375 456
  281.245 398 76
  281.262 71 13
  283.264 1019 195
  306.299 20 3
  307.241 92 17
  307.265 1255 241
  391.225 63 12
  415.227 40 7
  417.228 23 4
  419.253 40 7
  459.253 20 3
  465.261 60 11
  477.264 30 5
  483.275 70 13
  489.259 50 9
  493.286 70 13
  511.267 40 7
  511.31 141 27
  517.297 40 7
  535.288 20 3
  699.514 20 3
  700.468 20 3
  741.466 91 17
  741.503 234 44
  741.524 133 25
  771.102 30 5
  773.528 5201 999
  773.605 95 18
//