ACCESSION: MSBNK-RIKEN_IMS-LQB00583
RECORD_TITLE: PE 38:1; 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=703; MgfFile=160720_brain_EPA_08_Neg; MgfId=1958

CH$NAME: PE 38:1
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₃H₈₄NO₈P
CH$EXACT_MASS: 774.1199999999999
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCC\C=C/CCCCCCCC
CH$IUPAC: InChI=1S/C43H84NO8P/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/h17,19,41H,3-16,18,20-40,44H2,1-2H3,(H,47,48)/b19-17-
CH$LINK: INCHIKEY DBYSGBYABPVNGO-ZPHPHTNESA-N
CH$LINK: PUBCHEM CID:9546842

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 12.51665
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 772.5845

PK$SPLASH: splash10-0ab9-0039000400-f38d4d82f1527a34d812
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  140.011 90 25
  182.225 20 5
  196.037 60 16
  255.232 30 8
  281.25 223 62
  283.25 265 74
  283.264 1010 283
  308.316 71 19
  309.111 21 5
  309.278 3561 999
  309.304 115 32
  311.29 285 80
  337.303 33 9
  447.869 20 5
  462.299 73 20
  480.292 51 14
  480.318 132 37
  488.308 20 5
  506.325 20 5
  508.333 20 5
  772.534 112 31
  772.581 2047 574
//