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MassBank Record: MSBNK-RIKEN_IMS-LQB00760

SM d42:3; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_IMS-LQB00760
RECORD_TITLE: SM d42:3; 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=161; MgfFile=160729_spleen_DHA_15_Neg; MgfId=1454

CH$NAME: SM d42:3
CH$COMPOUND_CLASS: SM
CH$FORMULA: C47H91N2O6P
CH$EXACT_MASS: 811.2289999999999
CH$SMILES: CCCCCCCCCCCCC\C=C\C(O)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCC\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C47H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h8,10,14,16,38,40,45-46,50H,6-7,9,11-13,15,17-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/b10-8-,16-14-,40-38+
CH$LINK: INCHIKEY SAFPQDBNJOKZOV-CBMSYKLZSA-N
CH$LINK: PUBCHEM CID:138258344

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 11.076
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 869.6752

PK$SPLASH: splash10-0002-0000000900-bfa8e55efc3277f00f0e
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  78.958 882 10
  96.97 15 0
  122.983 157 1
  139.005 10 0
  167.524 29 0
  168.041 3350 38
  171.484 10 0
  183.002 10 0
  431.315 17 0
  448.774 16 0
  449.306 70 0
  449.326 80 0
  450.911 20 0
  548.88 11 0
  558.479 16 0
  634.016 11 0
  706.532 50 0
  706.557 45 0
  724.553 177 2
  750.566 101 1
  750.598 81 0
  793.073 40 0
  793.109 65 0
  793.132 151 1
  793.167 100 1
  794.675 30 0
  795.394 31 0
  795.419 26 0
  795.638 86484 999
  796.29 31 0
  796.623 207 2
  796.66 172 1
  809.657 72 0
  810.549 50 0
  810.585 285 3
  810.608 311 3
  810.63 149 1
  869.629 430 4
  869.672 2815 32
  869.707 362 4
  869.745 55 0
//

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