ACCESSION: MSBNK-RIKEN_IMS-LQB00585
RECORD_TITLE: PE 38:3; 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 small intestine; TwoDicalId=186; MgfFile=160907_Small_Intestine_EPA_Neg_08; MgfId=1574

CH$NAME: PE 38:3
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₃H₈₀NO₈P
CH$EXACT_MASS: 770.0879999999999
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C43H80NO8P/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/h5,7,11,13,17,19,41H,3-4,6,8-10,12,14-16,18,20-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,19-17-
CH$LINK: INCHIKEY MSYFXMJDQLPRGO-JTBMWNAQSA-N
CH$LINK: PUBCHEM CID:138214139

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 10.76308
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 768.5525

PK$SPLASH: splash10-0aor-0039000500-59e451d6c5876ee88178
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  140.013 203 13
  196.036 307 20
  255.234 43 2
  261.262 91 5
  281.242 31 2
  283.263 5751 376
  287.233 41 2
  303.234 81 5
  304.295 73 4
  305.246 15270 999
  333.283 73 4
  462.283 131 8
  462.308 142 9
  480.305 969 63
  484.277 60 3
  502.287 100 6
  608.562 20 1
  762.815 21 1
  766.128 50 3
  768.488 176 11
  768.549 8991 588
  769.546 20 1
//