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MassBank Record: MSBNK-RIKEN_IMS-LQB00362

SM d39:1; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_IMS-LQB00362
RECORD_TITLE: SM d39:1; 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=1810; MgfFile=160827_Kidney_normal_Neg_02_never; MgfId=1714

CH$NAME: SM d39:1
CH$COMPOUND_CLASS: SM
CH$FORMULA: C44H89N2O6P
CH$EXACT_MASS: 773.18
CH$SMILES: CCCCCCCCCCCCCCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(O)\C=C\CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C44H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-38-44(48)45-42(41-52-53(49,50)51-40-39-46(3,4)5)43(47)37-35-33-31-29-27-25-19-17-15-13-11-9-7-2/h35,37,42-43,47H,6-34,36,38-41H2,1-5H3,(H-,45,48,49,50)/b37-35+
CH$LINK: INCHIKEY YXSZOBWVQJIWNE-MHAUTQJVSA-N
CH$LINK: PUBCHEM CID:138309803

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 11.45142
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$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 831.6542

PK$SPLASH: splash10-0a4i-0000000900-e6179f5ca305fb687c0d
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  78.96 90 12
  122.979 10 1
  141.016 15 2
  168.041 317 45
  255.232 16 2
  281.263 10 1
  309.284 10 1
  601.547 10 1
  623.583 10 1
  668.523 10 1
  677.574 10 1
  686.547 31 4
  709.583 35 5
  753.589 40 5
  755.25 25 3
  757.558 213 30
  757.614 6951 999
  757.696 28 4
  758.609 23 3
  771.583 30 4
  771.636 25 3
  772.567 31 4
  785.608 25 3
  785.645 65 9
  831.642 182 26
  831.686 55 7
//

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