ACCESSION: MSBNK-RIKEN_IMS-LQB00611
RECORD_TITLE: PE 39:4; 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 kidney; TwoDicalId=452; MgfFile=160827_Kidney_EPA_Neg_09; MgfId=1694

CH$NAME: PE 39:4
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₄H₈₀NO₈P
CH$EXACT_MASS: 782.0989999999998
CH$SMILES: CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,42H,3-4,6,8-10,12,14-16,18,20-22,24,26-41,45H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,25-23-
CH$LINK: INCHIKEY OFDOGRFSVOUXHN-PEDPXMNESA-N
CH$LINK: PUBCHEM CID:138226315

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 10.89746
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 780.5484

PK$SPLASH: splash10-0uea-0059100800-b9753cc3a8d597a7c2a8
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  78.96 20 5
  140.007 71 18
  196.039 163 42
  205.193 73 18
  214.052 40 10
  218.426 20 5
  222.076 20 5
  259.239 236 60
  259.252 131 33
  283.213 21 5
  297.278 2017 519
  302.037 21 5
  302.972 21 5
  303.232 3879 999
  303.306 14 3
  331.26 44 11
  332.27 20 5
  333.279 40 10
  446.298 60 15
  464.315 80 20
  476.297 60 15
  482.268 50 12
  494.326 307 79
  500.274 81 20
  603.55 52 13
  647.017 21 5
  720.545 37 9
  778.094 21 5
  780.503 269 69
  780.544 2929 755
  780.581 472 121
  781.005 20 5
  781.547 34 8
//