ACCESSION: MSBNK-RIKEN_IMS-LQB00177
RECORD_TITLE: PE 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 liver; TwoDicalId=432; MgfFile=160824_Liver_EPA_Neg_07; MgfId=541

CH$NAME: PE 34:3
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₃₉H₇₂NO₈P
CH$EXACT_MASS: 713.499552
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C39H72NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,37H,3-4,6,8-10,12,14-16,19-36,40H2,1-2H3,(H,43,44)/b7-5-,13-11-,18-17-
CH$LINK: INCHIKEY QONZHKTZKTUIMU-SVNQLWEDSA-N
CH$LINK: PUBCHEM CID:10556777

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 9.043955
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 712.4879

PK$SPLASH: splash10-004i-0090000300-4372c929f652ae31c4c4
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  152.991 20 9
  196.044 20 9
  255.232 806 401
  259.211 21 10
  275.2 21 10
  277.214 2009 999
  279.229 50 24
  434.251 30 14
  452.265 80 39
  452.295 60 29
  474.253 40 19
  509.457 33 16
  712.463 153 76
  712.475 265 131
  712.491 459 228
  712.512 173 86
//