ACCESSION: MSBNK-RIKEN_IMS-LQB00588
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 liver; TwoDicalId=21; MgfFile=160824_Liver_EPA_Neg_10; MgfId=782

CH$NAME: PE 38:5
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₃H₇₆NO₈P
CH$EXACT_MASS: 766.0559999999998
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(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/h5,7,11,13,17,19,22,24,28,30,41H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,19-17-,24-22-,30-28-
CH$LINK: INCHIKEY MOJMRZJNAPRFBD-GLWDABGQSA-N
CH$LINK: PUBCHEM CID:138212599

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 9.777547
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 764.5181

PK$SPLASH: splash10-0w30-0098100400-ecff4c522f262efc128a
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  78.959 581 9
  83.051 72 1
  93.07 61 0
  96.964 101 1
  117.071 90 1
  122.002 163 2
  137.137 98 1
  140.011 1529 24
  149.133 101 1
  151.148 193 3
  152.999 61 0
  163.076 90 1
  163.148 141 2
  165.165 75 1
  167.105 60 0
  175.146 80 1
  177.09 121 1
  177.167 170 2
  178.025 100 1
  196.037 2350 38
  203.099 78 1
  203.179 1922 31
  214.046 223 3
  214.061 70 1
  215.184 161 2
  217.12 80 1
  223.168 377 6
  229.196 234 3
  231.136 130 2
  245.15 80 1
  255.208 83 1
  255.234 99 1
  256.42 71 1
  257.226 11009 179
  265.195 62 1
  271.207 101 1
  280.26 44 0
  282.37 160 2
  282.39 101 1
  283.203 183 2
  283.264 48292 788
  283.373 21 0
  284.265 121 1
  299.207 121 1
  300.277 306 4
  301.215 61247 999
  329.243 40 0
  381.203 101 1
  381.364 80 1
  406.27 55 0
  419.258 50 0
  424.228 73 1
  462.263 133 2
  462.295 1714 27
  478.517 20 0
  478.729 27 0
  478.779 20 0
  480.234 215 3
  480.25 357 5
  480.305 9580 156
  480.364 53 0
  480.882 21 0
  498.248 489 7
  498.268 143 2
  498.286 61 0
  529.494 80 1
  628.537 20 0
  762.085 133 2
  762.116 131 2
  762.16 75 1
  763.553 30 0
  764.278 43 0
  764.38 35 0
  764.515 33977 554
  765.118 23 0
  765.248 28 0
  765.494 68 1
  765.541 103 1
  768.555 33 0
//