ACCESSION: MSBNK-RIKEN_IMS-LQB00608
RECORD_TITLE: PE 40:8; 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 heart; TwoDicalId=22; MgfFile=160902_Heart_DHA_Neg_12_never; MgfId=823

CH$NAME: PE 40:8
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₅H₇₄NO₈P
CH$EXACT_MASS: 788.0619999999999
CH$SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C45H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,26,28,32,34,43H,3-4,6,8-10,15-16,20,24-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,34-32-
CH$LINK: INCHIKEY HIZMZVSEIXACMP-LNYCXSEGSA-N
CH$LINK: PUBCHEM CID:138168948

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 8.936766
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 786.5046

PK$SPLASH: splash10-004i-0095100600-3b073190bae24f2e2ee0
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  78.958 213 10
  96.969 71 3
  107.087 172 8
  133.101 92 4
  137.134 91 4
  140.011 713 36
  147.118 60 3
  152.995 70 3
  163.147 84 4
  175.152 71 3
  177.161 142 7
  189.165 91 4
  191.179 183 9
  196.038 907 46
  203.181 63 3
  214.047 102 5
  229.196 1102 56
  241.193 90 4
  249.185 407 20
  255.213 91 4
  278.365 149 7
  279.232 19120 983
  280.23 32 1
  282.367 35 1
  283.242 8156 419
  283.273 101 5
  297.217 94 4
  309.224 121 6
  325.216 40 2
  326.207 96 4
  327.232 18694 961
  415.221 40 2
  458.262 729 37
  473.65 42 2
  474.779 41 2
  476.274 3742 192
  506.261 246 12
  506.29 60 3
  524.269 275 14
  564.987 33 1
  653.613 48 2
  698.479 20 1
  699.5 172 8
  768.563 63 3
  783.556 20 1
  784.013 100 5
  785.543 20 1
  786.429 61 3
  786.504 19437 999
  786.564 172 8
  786.66 45 2
  787.51 53 2
//