ACCESSION: MSBNK-RIKEN_IMS-LQB00582
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 small intestine; TwoDicalId=36; MgfFile=160907_Small_Intestine_EPA_Neg_08; MgfId=1470

CH$NAME: PE 36:2
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₁H₇₈NO₈P
CH$EXACT_MASS: 743.546502
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
CH$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/h12,14,18,20,39H,3-11,13,15-17,19,21-38,42H2,1-2H3,(H,45,46)/b14-12-,20-18-
CH$LINK: INCHIKEY YDTWOEYVDRKKCR-MLWYYCKJSA-N
CH$LINK: PUBCHEM CID:9546748

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 10.40782
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 742.5366

PK$SPLASH: splash10-004i-0090000200-2f57df33d343a66c44d6
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  78.959 163 2
  122.0 80 1
  140.011 570 9
  196.037 949 16
  214.05 133 2
  255.231 53 0
  261.218 112 1
  261.228 51 0
  278.346 67 1
  278.366 244 4
  279.232 58395 999
  280.236 109 1
  281.253 185 3
  282.378 156 2
  282.559 32 0
  282.759 44 0
  283.263 20688 354
  307.264 94 1
  458.267 286 4
  462.279 92 1
  462.299 633 10
  462.339 60 1
  476.281 203 3
  479.362 21 0
  480.309 2561 43
  558.881 33 0
  740.213 110 1
  741.337 23 0
  741.774 35 0
  742.534 19147 327
  742.685 26 0
  743.552 55 0
//