ACCESSION: MSBNK-RIKEN_IMS-LQB00203
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 spleen; TwoDicalId=71; MgfFile=160729_spleen_AA_20_Neg; MgfId=1529

CH$NAME: PE 40:4
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₅H₈₂NO₈P
CH$EXACT_MASS: 796.126
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C45H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,43H,3-4,6,8-10,12,14-16,18,20,23-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-
CH$LINK: INCHIKEY TVACGFJBGVEGCR-PYQGTGCGSA-N
CH$LINK: PUBCHEM CID:138267167

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 11.15535
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 794.5693

PK$SPLASH: splash10-001i-0039000400-ac87e8aa7ebcd59a6419
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  78.96 94 1
  140.01 602 10
  152.994 60 1
  178.024 40 0
  181.122 70 1
  191.107 70 1
  196.037 846 15
  205.121 93 1
  214.049 122 2
  219.139 50 0
  233.218 71 1
  233.227 193 3
  259.248 53 0
  265.257 40 0
  282.385 151 2
  283.265 22097 403
  287.274 1387 25
  295.246 50 0
  313.251 214 3
  313.261 71 1
  329.243 100 1
  330.212 164 2
  330.236 183 3
  331.013 50 0
  331.264 54812 999
  332.26 54 0
  454.282 50 0
  455.538 50 0
  462.268 123 2
  462.302 888 16
  462.34 50 0
  467.257 51 0
  478.806 42 0
  480.309 3972 72
  481.33 24 0
  508.232 23 0
  510.273 67 1
  510.287 143 2
  510.301 235 4
  510.321 112 2
  528.302 204 3
  528.319 172 3
  660.765 55 1
  792.069 132 2
  792.145 60 1
  793.6 33 0
  794.485 43 0
  794.57 28553 520
  794.702 23 0
  795.072 47 0
  795.573 115 2
  798.109 20 0
  798.672 20 0
//