ACCESSION: MSBNK-RIKEN_IMS-LQB00255
RECORD_TITLE: PG 34:3; 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 lung; TwoDicalId=482; MgfFile=160901_Lung_EPA_Neg_07; MgfId=428

CH$NAME: PG 34:3
CH$COMPOUND_CLASS: PG
CH$FORMULA: C₄₀H₇₃O₁₀P
CH$EXACT_MASS: 744.494137
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C40H73O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13-14,16-18,37-38,41-42H,3-10,12,15,19-36H2,1-2H3,(H,45,46)/b13-11-,16-14-,18-17-
CH$LINK: INCHIKEY PTJBFPPEYDFAAQ-RUGCENDASA-N
CH$LINK: PUBCHEM CID:138239342

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 8.143406
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 743.483

PK$SPLASH: splash10-002f-0090000700-d75383c5cd600ec79272
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  152.996 84 25
  171.007 70 21
  209.019 19 5
  227.031 46 14
  227.203 12 3
  251.203 16 4
  253.217 1209 371
  261.222 9 2
  277.203 9 2
  278.36 40 12
  279.231 3171 974
  281.244 30 9
  283.268 7 2
  297.245 12 3
  339.318 16 4
  368.98 6 1
  389.203 88 27
  407.233 6 1
  415.213 22 6
  437.276 6 1
  463.236 47 14
  463.257 43 13
  465.245 7 2
  481.231 17 5
  481.258 120 36
  489.264 44 13
  507.268 29 8
  669.434 6 1
  741.058 6 1
  741.163 9 2
  743.438 339 104
  743.479 3254 999
  743.755 6 1
  744.494 7 2
//