ACCESSION: MSBNK-RIKEN_IMS-LQB00557
RECORD_TITLE: PE 37:6; 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 muscle; TwoDicalId=711; MgfFile=160824_Muscle_EPA_Neg_07_never; MgfId=730

CH$NAME: PE 37:6
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₂H₇₂NO₈P
CH$EXACT_MASS: 750.0129999999999
CH$SMILES: CCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C42H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,29,31,40H,3-4,6,8-10,12,14-16,19,22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/b7-5-,13-11-,18-17-,21-20-,25-23-,31-29-
CH$LINK: INCHIKEY WIJRNOBSWIZHST-JTURFRPLSA-N
CH$LINK: PUBCHEM CID:134775923

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 8.987217
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 748.491

PK$SPLASH: splash10-002v-0195105500-6ee6303e8d3cda359ca0
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  140.011 40 98
  168.046 70 171
  196.038 50 122
  241.215 408 999
  241.231 91 223
  249.186 20 49
  255.219 40 98
  283.222 40 98
  283.243 182 446
  327.215 42 102
  327.232 398 975
  420.241 33 80
  438.26 131 321
  687.511 101 247
  687.555 163 399
  688.546 255 624
  748.477 316 774
  748.522 131 321
//