ACCESSION: MSBNK-RIKEN_IMS-LQB00572
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=184; MgfFile=160824_Liver_EPA_Neg_10; MgfId=537

CH$NAME: PE 34:3
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₃₉H₇₂NO₈P
CH$EXACT_MASS: 713.499552
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
CH$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/h11,13-14,16-18,37H,3-10,12,15,19-36,40H2,1-2H3,(H,43,44)/b13-11-,16-14-,18-17-
CH$LINK: INCHIKEY SSRRIJSEUKHYFB-RUGCENDASA-N
CH$LINK: PUBCHEM CID:25244424

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 8.900139
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 712.4878

PK$SPLASH: splash10-004i-0090000200-3574de991266aa7d3c27
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  140.008 40 12
  155.067 20 6
  196.036 50 15
  253.216 1205 381
  277.217 21 6
  278.713 21 6
  279.231 3161 999
  364.363 23 7
  432.247 40 12
  450.257 193 61
  712.443 143 45
  712.482 960 303
  712.518 143 45
//