ACCESSION: MSBNK-RIKEN_IMS-LQB00630
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 spleen; TwoDicalId=76; MgfFile=160729_spleen_AA_17_Neg; MgfId=793

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 8.788082
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 773.5375

PK$SPLASH: splash10-05fr-0036000900-1208d6b711da7230b2b4
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  152.995 224 13
  160.555 23 1
  170.997 70 4
  171.009 173 10
  195.006 30 1
  209.021 63 3
  227.032 173 10
  254.433 63 3
  255.233 3495 210
  279.232 1662 100
  281.246 837 50
  283.253 184 11
  283.267 296 17
  283.283 73 4
  306.307 50 3
  307.265 11387 686
  391.223 360 21
  419.249 60 3
  443.253 40 2
  465.251 224 13
  465.284 40 2
  479.279 20 1
  483.268 439 26
  483.283 91 5
  489.273 20 1
  493.294 30 1
  507.275 23 1
  511.303 83 5
  517.288 90 5
  535.306 80 4
  699.491 65 3
  699.539 80 4
  741.506 336 20
  741.546 71 4
  771.067 30 1
  771.13 60 3
  773.532 16595 999
  773.616 162 9
  773.743 24 1
  773.858 23 1
  774.513 83 5
  774.647 23 1
//