ACCESSION: MSBNK-RIKEN_IMS-LQB00586
RECORD_TITLE: PE 38:4; 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 kidney; TwoDicalId=2; MgfFile=160827_Kidney_EPA_Neg_10; MgfId=1506

CH$NAME: PE 38:4
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₃H₇₈NO₈P
CH$EXACT_MASS: 768.0719999999999
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C43H78NO8P/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/h5,7,11,13,17,19,22,24,41H,3-4,6,8-10,12,14-16,18,20-21,23,25-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,19-17-,24-22-
CH$LINK: INCHIKEY YEHAZLUVAZKVRO-ZKVKLVECSA-N
CH$LINK: PUBCHEM CID:138303640

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 10.33506
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 766.5347

PK$SPLASH: splash10-0ue9-0069100200-fba2a083cf080cd5e1d6
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  78.958 1299 5
  83.051 130 0
  93.067 101 0
  96.967 288 1
  107.086 80 0
  121.999 378 1
  139.585 69 0
  140.011 4764 21
  141.089 71 0
  151.151 140 0
  152.994 286 1
  163.075 285 1
  169.119 91 0
  177.094 449 2
  178.024 183 0
  179.188 71 0
  183.132 71 0
  189.161 100 0
  191.106 326 1
  195.424 73 0
  196.037 6939 30
  203.179 116 0
  205.195 3987 17
  211.168 71 0
  214.046 776 3
  217.196 335 1
  219.14 81 0
  225.186 110 0
  229.199 100 0
  231.21 695 3
  245.153 70 0
  247.163 70 0
  257.228 204 0
  258.437 138 0
  259.241 20139 89
  265.252 120 0
  267.217 142 0
  273.228 71 0
  282.358 111 0
  282.375 387 1
  282.398 110 0
  282.748 63 0
  283.262 143721 641
  283.555 55 0
  284.587 60 0
  285.009 53 0
  285.22 1633 7
  287.201 75 0
  301.213 408 1
  301.23 111 0
  302.284 1233 5
  302.906 137 0
  303.099 78 0
  303.144 198 0
  303.23 224152 999
  303.56 105 0
  304.969 76 0
  307.018 96 0
  353.324 74 0
  357.343 161 0
  381.35 104 0
  406.265 214 0
  409.237 186 0
  419.254 193 0
  426.235 142 0
  462.249 81 0
  462.295 5655 25
  477.969 30 0
  478.776 49 0
  478.804 106 0
  479.356 37 0
  479.663 30 0
  480.303 28184 125
  480.395 47 0
  481.306 51 0
  482.224 72 0
  482.262 2359 10
  488.038 30 0
  500.237 103 0
  500.271 1663 7
  565.4 159 0
  567.52 85 0
  581.506 53 0
  606.866 69 0
  609.945 64 0
  610.757 63 0
  614.927 53 0
  618.784 53 0
  764.028 60 0
  764.082 143 0
  764.109 286 1
  764.136 153 0
  764.175 73 0
  765.584 73 0
  766.046 40 0
  766.279 48 0
  766.401 102 0
  766.529 55643 248
  767.484 40 0
  767.539 326 1
//