ACCESSION: MSBNK-RIKEN_IMS-LQB00587
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 kidney; TwoDicalId=16; MgfFile=160827_Kidney_AA_Neg_18; MgfId=1365

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 9.764768
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 764.5204

PK$SPLASH: splash10-0ue9-0098100300-e52750917a4bf24e1e99
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  78.959 346 4
  96.967 80 1
  105.07 83 1
  107.087 80 1
  117.074 120 1
  122.0 173 2
  140.011 1484 21
  149.129 60 0
  151.145 102 1
  152.995 60 0
  161.138 63 0
  163.08 91 1
  163.147 81 1
  177.09 185 2
  177.157 110 1
  177.171 60 0
  178.032 91 1
  181.126 90 1
  187.152 60 0
  189.159 61 0
  193.12 71 1
  195.132 75 1
  196.037 3036 43
  203.179 2710 38
  214.048 286 4
  215.178 204 2
  217.119 110 1
  223.157 174 2
  223.17 439 6
  229.187 101 1
  229.197 245 3
  231.137 81 1
  237.22 116 1
  245.151 132 1
  255.233 123 1
  256.425 101 1
  257.226 13007 185
  265.192 121 1
  265.257 83 1
  271.208 112 1
  280.262 244 3
  281.239 110 1
  282.375 254 3
  283.186 91 1
  283.204 330 4
  283.263 57907 825
  285.25 58 0
  299.202 101 1
  300.276 229 3
  300.929 58 0
  301.093 77 1
  301.215 70174 999
  302.216 70 0
  303.23 80 1
  329.239 81 1
  406.268 122 1
  419.251 60 0
  424.222 93 1
  462.294 1917 27
  478.795 30 0
  480.217 100 1
  480.237 163 2
  480.253 278 3
  480.307 10482 149
  488.486 90 1
  498.258 664 9
  504.454 20 0
  512.502 20 0
  567.504 93 1
  591.493 70 0
  690.534 30 0
  762.077 50 0
  762.123 122 1
  762.151 30 0
  762.246 23 0
  763.517 24 0
  764.337 45 0
  764.512 32832 467
  765.243 29 0
  765.522 119 1
//