ACCESSION: MSBNK-RIKEN_IMS-LQB00571
RECORD_TITLE: PE 34:2; 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=387; MgfFile=160720_brain_DHA_14_Neg; MgfId=934

CH$NAME: PE 34:2
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₃₉H₇₄NO₈P
CH$EXACT_MASS: 715.515202
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCC)COP(O)(=O)OCCN
CH$IUPAC: InChI=1S/C39H74NO8P/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/h14,16-18,37H,3-13,15,19-36,40H2,1-2H3,(H,43,44)/b16-14-,18-17-
CH$LINK: INCHIKEY RAMNOXDFBNFSFC-LJSPAGPLSA-N
CH$LINK: PUBCHEM CID:138249942

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 9.325183
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 714.5081

PK$SPLASH: splash10-0f89-0090000200-c7349086164222864c76
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  96.97 20 5
  140.01 60 17
  196.038 123 35
  252.439 37 10
  253.216 2354 687
  255.233 123 35
  281.248 3425 999
  283.265 30 8
  432.251 70 20
  450.256 141 41
  460.293 50 14
  478.299 70 20
  714.456 85 24
  714.487 672 196
  714.515 704 205
  714.535 296 86
//