ACCESSION: MSBNK-RIKEN_IMS-LQB00217
RECORD_TITLE: PE 40:7; 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=15; MgfFile=160902_Heart_Control_Neg_01_sute; MgfId=875

CH$NAME: PE 40:7
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₅H₇₆NO₈P
CH$EXACT_MASS: 790.078
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C45H76NO8P/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/h5,7,11,13,17-19,21-23,26,28,32,34,43H,3-4,6,8-10,12,14-16,20,24-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,23-18-,28-26-,34-32-
CH$LINK: INCHIKEY JZSZAGWWWKKXLO-HILQMKNTSA-N
CH$LINK: PUBCHEM CID:138191210

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 9.413862
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 788.5205

PK$SPLASH: splash10-0040-0095100400-f627313a1d51d6a2c823
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  78.959 346 8
  93.069 70 1
  105.07 70 1
  107.088 142 3
  117.074 102 2
  119.087 61 1
  121.106 152 3
  122.0 132 3
  133.103 121 2
  135.116 73 1
  137.133 101 2
  140.011 1357 32
  143.085 70 1
  147.117 101 2
  149.132 192 4
  152.994 71 1
  161.135 91 2
  163.071 80 1
  163.149 173 4
  175.15 90 2
  177.086 70 1
  177.163 449 10
  187.146 69 1
  189.161 145 3
  191.176 368 8
  193.124 81 1
  196.036 1749 42
  201.161 80 1
  203.109 70 1
  203.179 142 3
  214.045 274 6
  217.122 71 1
  219.136 71 1
  229.196 2589 62
  241.195 70 1
  245.155 76 1
  249.184 521 12
  255.209 184 4
  279.231 101 2
  280.381 67 1
  281.247 41233 999
  282.361 93 2
  283.241 16569 401
  283.276 116 2
  297.221 111 2
  309.217 213 5
  309.23 92 2
  326.206 191 4
  327.103 53 1
  327.23 40461 981
  329.246 154 3
  404.253 60 1
  417.238 70 1
  419.255 60 1
  437.253 53 1
  450.236 61 1
  460.276 1244 30
  476.788 51 1
  478.289 8395 203
  506.258 439 10
  524.273 652 15
  541.939 20 0
  559.724 128 3
  563.49 54 1
  701.503 151 3
  714.525 60 1
  786.025 173 4
  786.06 101 2
  787.562 34 0
  788.085 24 0
  788.201 30 0
  788.351 33 0
  788.512 32053 777
  788.573 178 4
  789.286 31 0
  789.526 61 1
//