ACCESSION: MSBNK-RIKEN_IMS-LQB00214
RECORD_TITLE: PE 38:6; 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=42; MgfFile=160824_Liver_EPA_Neg_07_never; MgfId=694

CH$NAME: PE 38:6
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₃H₇₄NO₈P
CH$EXACT_MASS: 764.0399999999998
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C43H74NO8P/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/h5,7,11,13,17-19,21-22,24,28,30,41H,3-4,6,8-10,12,14-16,20,23,25-27,29,31-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,19-17-,21-18-,24-22-,30-28-
CH$LINK: INCHIKEY AMKOUQLHUASJMB-HHHWHCSPSA-N
CH$LINK: PUBCHEM CID:138119793

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 9.096052
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 762.5054

PK$SPLASH: splash10-0w30-0098100600-7d336ad44dc34c07ea8b
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  78.958 224 8
  121.999 60 2
  140.012 592 22
  152.998 50 1
  163.079 50 1
  168.037 81 3
  168.046 173 6
  177.094 95 3
  177.159 83 3
  196.036 979 38
  203.176 683 26
  214.048 82 3
  215.178 71 2
  223.169 285 11
  229.192 170 6
  231.135 60 2
  255.233 154 5
  256.415 69 2
  257.227 4659 180
  279.235 122 4
  280.356 103 3
  280.374 88 3
  281.248 19898 772
  283.198 127 4
  283.216 82 3
  299.201 70 2
  300.263 81 3
  300.278 137 5
  301.215 25758 999
  303.209 53 2
  303.227 154 5
  303.239 146 5
  327.222 40 1
  460.263 255 9
  460.286 469 18
  460.311 62 2
  478.29 3950 153
  480.238 173 6
  480.265 132 5
  498.256 173 6
  498.289 70 2
  565.506 50 1
  675.482 20 0
  687.523 122 4
  687.553 81 3
  688.535 1030 39
  688.583 174 6
  703.511 33 1
  760.08 80 3
  762.129 22 0
  762.501 19823 769
  762.567 183 7
  763.318 23 0
//