ACCESSION: MSBNK-RIKEN_IMS-LQB00596
RECORD_TITLE: PE 38:2; LC-ESI-QTOF; MS2
DATE: 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=277; MgfFile=160720_brain_AA_19_Neg; MgfId=1636

CH$NAME: PE 38:2
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₃H₈₂NO₈P
CH$EXACT_MASS: 772.1039999999998
CH$SMILES: CCCCCCCC\C=C/CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(=O)OCCN
CH$IUPAC: InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17-19,21,41H,3-16,20,22-40,44H2,1-2H3,(H,47,48)/b19-17-,21-18-
CH$LINK: INCHIKEY UITCASPZWUAJBW-HWSICPKZSA-N
CH$LINK: PUBCHEM CID:9546827

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 11.18996
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 770.5728

PK$SPLASH: splash10-0ac0-0059000600-5e8e4f37378909de3252
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  78.958 73 7
  121.997 20 1
  140.009 90 8
  164.623 20 1
  187.367 21 2
  196.037 203 19
  250.256 21 2
  253.212 20 1
  255.25 21 2
  281.249 6131 599
  281.362 23 2
  283.254 61 5
  283.274 82 8
  305.245 62 6
  307.273 41 4
  309.278 10234 999
  460.284 111 10
  478.273 215 21
  478.296 244 23
  488.29 71 6
  488.324 82 8
  506.316 152 14
  506.338 102 9
  610.553 91 8
  610.599 51 4
  770.537 1189 116
  770.57 4886 477
  770.596 1520 148
  770.632 105 10
  770.792 30 2
  771.226 21 2
  771.579 30 2
//