ACCESSION: MSBNK-RIKEN_IMS-LQB00208
RECORD_TITLE: PE 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 brain; TwoDicalId=84; MgfFile=160720_brain_normal_01_Neg; MgfId=1120

CH$NAME: PE 36:2
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₁H₇₈NO₈P
CH$EXACT_MASS: 743.546502
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC
CH$IUPAC: InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18-
CH$LINK: INCHIKEY MWRBNPKJOOWZPW-CLFAGFIQSA-N
CH$LINK: PUBCHEM CID:6437392

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 10.1563
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 742.5376

PK$SPLASH: splash10-001i-0090000200-f0d83d0eb9bc62d3452c
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  78.961 101 1
  122.001 40 0
  140.01 316 6
  196.037 652 12
  214.045 30 0
  253.217 73 1
  255.234 40 0
  280.374 167 3
  281.135 37 0
  281.249 52596 999
  281.338 57 1
  309.281 121 2
  404.261 61 1
  417.249 33 0
  460.268 265 5
  460.288 397 7
  478.289 2449 46
  514.269 21 0
  563.484 64 1
  565.517 33 0
  690.403 20 0
  740.19 81 1
  742.01 20 0
  742.539 13993 266
  742.745 20 0
  743.55 74 1
//