ACCESSION: MSBNK-RIKEN_IMS-LQB00191
RECORD_TITLE: PE 37:4; 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=330; MgfFile=160827_Kidney_normal_Neg_01_sute; MgfId=1352

CH$NAME: PE 37:4
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₂H₇₆NO₈P
CH$EXACT_MASS: 754.0449999999998
CH$SMILES: CCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C42H76NO8P/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/h5,7,11,13,17,19,21,23,40H,3-4,6,8-10,12,14-16,18,20,22,24-39,43H2,1-2H3,(H,46,47)/b7-5-,13-11-,19-17-,23-21-
CH$LINK: INCHIKEY CKWQBCHPEQMNNL-UMWXEKTDSA-N
CH$LINK: PUBCHEM CID:138136039

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 9.851647
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 752.5183

PK$SPLASH: splash10-0udi-0059100400-cd0cb3f013f19069f387
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  140.0 40 6
  140.013 81 12
  196.036 212 32
  205.194 144 21
  231.211 50 7
  259.236 348 52
  259.249 256 38
  268.395 30 4
  269.248 3377 512
  279.235 55 8
  285.222 75 11
  301.222 41 6
  302.275 61 9
  303.2 239 36
  303.232 6589 999
  303.267 87 13
  305.224 20 3
  305.557 12 1
  330.252 20 3
  426.226 45 6
  436.292 53 8
  448.276 91 13
  448.311 40 6
  466.248 30 4
  466.291 704 106
  482.268 61 9
  750.092 21 3
  752.448 81 12
  752.512 3219 488
  752.557 198 30
//