ACCESSION: MSBNK-RIKEN_IMS-LQB00198
RECORD_TITLE: PE 38:2; 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 spleen; TwoDicalId=1513; MgfFile=160729_spleen_DHA_14_Neg; MgfId=1425

CH$NAME: PE 38:2
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₃H₈₂NO₈P
CH$EXACT_MASS: 772.1039999999998
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C43H82NO8P/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/h11,13,17,19,41H,3-10,12,14-16,18,20-40,44H2,1-2H3,(H,47,48)/b13-11-,19-17-
CH$LINK: INCHIKEY WYDGEVICLIVPEG-OHNCOSGTSA-N
CH$LINK: PUBCHEM CID:9546828

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 11.44088
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 770.5727

PK$SPLASH: splash10-0ab9-0039000500-d251724af54825cb6b5c
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  100.932 15 6
  140.012 25 11
  141.017 10 4
  196.036 15 6
  279.226 30 13
  279.252 21 9
  281.252 35 15
  282.367 15 6
  283.264 768 346
  298.971 10 4
  306.314 10 4
  307.26 2219 999
  307.308 20 9
  309.276 20 9
  311.304 23 10
  315.013 10 4
  328.993 10 4
  335.302 15 6
  372.922 10 4
  411.02 10 4
  420.954 10 4
  462.293 15 6
  464.991 10 4
  480.286 30 13
  480.309 55 24
  486.282 20 9
  504.287 10 4
  770.509 50 22
  770.563 1043 470
  770.592 260 117
  770.621 50 22
  770.638 25 11
  771.588 10 4
//