ACCESSION: MSBNK-RIKEN_IMS-LQB00613
RECORD_TITLE: PE 40:4; 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=1308; MgfFile=160827_Kidney_DHA_Neg_12_never; MgfId=1720

CH$NAME: PE 40:4
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₅H₈₂NO₈P
CH$EXACT_MASS: 796.126
CH$SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C45H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,43H,3-5,7,9-11,13,15-17,19,21-23,25,27-42,46H2,1-2H3,(H,49,50)/b8-6-,14-12-,20-18-,26-24-
CH$LINK: INCHIKEY MIPOZDXFSKBSGM-QLXZSTJSSA-N
CH$LINK: PUBCHEM CID:138210698

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 11.56566
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 794.5645

PK$SPLASH: splash10-0w2c-0009000500-fb1678ad20da43b93027
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  122.003 6 3
  127.002 8 4
  140.01 30 17
  141.021 7 4
  191.109 6 3
  196.034 46 27
  205.183 10 5
  205.199 24 14
  214.048 10 5
  255.231 11 6
  259.241 76 45
  283.266 10 5
  285.222 9 5
  302.274 18 10
  303.231 1671 999
  305.066 7 4
  311.295 855 511
  331.263 10 5
  384.944 9 5
  384.978 7 4
  466.964 7 4
  482.25 12 7
  490.316 20 11
  490.338 20 11
  500.267 18 10
  508.332 179 107
  508.349 52 31
  548.918 10 5
  630.922 8 4
  656.914 6 3
  660.838 5 2
  706.852 4 2
  712.521 4 2
  720.528 6 3
  779.598 5 2
  792.055 8 4
  794.409 4 2
  794.568 1502 898
  794.646 10 5
//