ACCESSION: MSBNK-RIKEN_IMS-LQB00569
RECORD_TITLE: PE 38:5; 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 muscle; TwoDicalId=50; MgfFile=160824_Muscle_EPA_Neg_07; MgfId=778

CH$NAME: PE 38:5
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₃H₇₆NO₈P
CH$EXACT_MASS: 766.0559999999998
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,41H,3-4,6,8-10,12,14-16,19,22-23,25,27-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-,26-24-
CH$LINK: INCHIKEY BXSFSSDQHFBPDQ-SFVLIGPRSA-N
CH$LINK: PUBCHEM CID:138131789

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 9.534964
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 764.5225

PK$SPLASH: splash10-01t9-0049000500-1aa04cf6565fd34a5676
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  78.959 111 5
  122.0 70 3
  140.012 397 19
  177.093 50 2
  191.104 40 2
  196.035 471 23
  209.149 40 2
  214.042 91 4
  217.115 40 2
  231.211 215 10
  251.203 135 6
  254.434 83 4
  255.231 8166 410
  259.243 172 8
  281.231 184 9
  281.248 928 46
  285.258 1245 62
  285.276 122 6
  301.212 50 2
  302.281 47 2
  303.232 1794 90
  311.219 50 2
  311.245 111 5
  327.228 80 4
  328.226 75 3
  329.248 19872 999
  434.26 214 10
  434.289 71 3
  452.245 173 8
  452.274 1121 56
  460.275 40 2
  478.29 161 8
  508.283 181 9
  526.293 120 6
  526.314 40 2
  718.561 20 1
  762.122 80 4
  763.562 20 1
  764.453 127 6
  764.522 12186 613
  765.373 23 1
  765.534 42 2
//