ACCESSION: MSBNK-RIKEN_IMS-LQB00215
RECORD_TITLE: PE 40:6; 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 kidney; TwoDicalId=307; MgfFile=160827_Kidney_normal_Neg_03; MgfId=1351

CH$NAME: PE 40:6
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₅H₇₈NO₈P
CH$EXACT_MASS: 792.0939999999999
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C45H78NO8P/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/h5,7,11,13,17-19,21-23,26,28,43H,3-4,6,8-10,12,14-16,20,24-25,27,29-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,23-18-,28-26-
CH$LINK: INCHIKEY IZEXFAOLFRVCJS-LKVUMQLBSA-N
CH$LINK: PUBCHEM CID:138182636

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 9.715544
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 790.5324

PK$SPLASH: splash10-002f-0038200900-679b71a49f2db1027208
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  140.011 50 26
  196.036 101 53
  229.192 50 26
  259.245 111 58
  281.244 636 334
  281.261 163 85
  283.238 266 139
  283.256 154 80
  285.259 121 63
  303.227 775 407
  307.253 274 143
  307.271 234 122
  327.228 816 428
  328.21 30 15
  329.228 133 69
  329.245 806 423
  329.257 327 171
  341.249 40 21
  420.247 43 22
  460.29 40 21
  462.287 111 58
  478.276 142 74
  478.301 50 26
  480.295 287 150
  480.319 101 53
  486.287 60 31
  504.29 90 47
  703.504 50 26
  716.574 60 31
  790.349 20 10
  790.492 1099 577
  790.523 1904 999
  790.551 353 185
  790.603 40 21
//