ACCESSION: MSBNK-RIKEN_IMS-LQB00648
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 brain; TwoDicalId=225; MgfFile=160720_brain_AA_16_Neg; MgfId=745

CH$NAME: PG 36:2
CH$COMPOUND_CLASS: PG
CH$FORMULA: C₄₂H₇₉O₁₀P
CH$EXACT_MASS: 774.541087
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC
CH$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/h17-20,39-40,43-44H,3-16,21-38H2,1-2H3,(H,47,48)/b19-17-,20-18-
CH$LINK: INCHIKEY DSNRWDQKZIEDDB-CLFAGFIQSA-N
CH$LINK: PUBCHEM CID:13921353

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 8.792283
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 773.5358

PK$SPLASH: splash10-001i-0090000600-912c600e70591eb1ce67
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  120.974 20 3
  138.979 111 19
  152.997 20 3
  195.002 60 10
  255.231 121 21
  279.223 20 3
  280.38 102 18
  281.249 5639 999
  281.764 25 4
  283.264 50 8
  307.256 144 25
  307.273 192 34
  403.236 30 5
  417.215 43 7
  417.243 43 7
  459.249 214 37
  477.249 70 12
  477.269 132 23
  483.264 55 9
  507.943 20 3
  699.512 30 5
  727.601 21 3
  741.026 21 3
  741.474 474 84
  741.509 1280 226
  773.466 51 9
  773.52 1325 234
  773.545 646 114
  773.568 177 31
  773.604 40 7
//