ACCESSION: MSBNK-RIKEN_IMS-LQB00192
RECORD_TITLE: PE 37:5; 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=684; MgfFile=160827_Kidney_AA_Neg_20; MgfId=1185

CH$NAME: PE 37:5
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₂H₇₄NO₈P
CH$EXACT_MASS: 752.0289999999999
CH$SMILES: CCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C42H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21,23,27,29,40H,3-4,6,8-10,12,14-16,18,20,22,24-26,28,30-39,43H2,1-2H3,(H,46,47)/b7-5-,13-11-,19-17-,23-21-,29-27-
CH$LINK: INCHIKEY YRRQJTQXWQBPQK-VZVMVVDZSA-N
CH$LINK: PUBCHEM CID:138307871

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 9.362026
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 750.5046

PK$SPLASH: splash10-0udi-0079200800-2994db32c11edbce902c
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  140.012 30 13
  196.038 161 74
  203.179 103 47
  214.045 40 18
  229.187 20 9
  239.231 20 9
  255.224 20 9
  257.217 143 66
  257.23 254 117
  269.178 20 9
  269.247 1063 491
  269.262 225 104
  287.203 20 9
  301.213 2163 999
  301.242 51 23
  418.257 30 13
  436.281 41 18
  448.279 50 23
  466.288 315 145
  466.314 61 28
  480.262 40 18
  498.253 30 13
  676.515 20 9
  748.142 20 9
  750.377 41 18
  750.426 50 23
  750.479 605 279
  750.509 1048 484
  750.529 216 99
  750.537 133 61
  750.609 43 19
  751.473 20 9
//