ACCESSION: MSBNK-RIKEN_IMS-LQB00211
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 brain; TwoDicalId=840; MgfFile=160720_brain_normal_01_Neg; MgfId=1007

CH$NAME: PE 38:4
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₃H₇₈NO₈P
CH$EXACT_MASS: 768.0719999999999
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/CC
CH$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/h5,7,11,13,17-19,21,41H,3-4,6,8-10,12,14-16,20,22-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,19-17-,21-18-
CH$LINK: INCHIKEY FHPKJOCRZAXOEW-ZYKQNZMBSA-N
CH$LINK: PUBCHEM CID:138151921

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 9.799648
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 766.5382

PK$SPLASH: splash10-0api-0059000600-35a38d92b3d5a6ff375d
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  196.047 40 25
  255.235 91 57
  256.229 30 19
  279.238 41 26
  281.239 194 123
  281.244 224 142
  281.248 346 220
  281.253 214 136
  281.258 174 110
  281.263 112 71
  283.267 80 50
  286.257 40 25
  303.218 40 25
  303.223 72 45
  303.231 82 52
  303.24 224 142
  305.247 1571 999
  305.259 336 213
  307.269 30 19
  319.225 70 44
  329.247 20 12
  330.251 60 38
  331.265 50 31
  442.749 20 12
  460.283 30 19
  478.286 111 70
  484.286 20 12
  502.305 33 21
  716.588 40 25
  766.476 30 19
  766.491 61 38
  766.499 101 64
  766.52 794 505
  766.538 285 181
  766.553 531 337
//