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MassBank Record: MSBNK-RIKEN_IMS-LQB00356

SM d34:1; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_IMS-LQB00356
RECORD_TITLE: SM d34:1; 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 muscle; TwoDicalId=103; MgfFile=160824_Muscle_AA_Neg_16; MgfId=717

CH$NAME: SM d34:1
CH$COMPOUND_CLASS: SM
CH$FORMULA: C39H79N2O6P
CH$EXACT_MASS: 703.045
CH$SMILES: CCCCCCCCCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(O)\C=C\CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+
CH$LINK: INCHIKEY RWKUXQNLWDTSLO-NHQGMKOOSA-N
CH$LINK: PUBCHEM CID:12049462

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 9.016038
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 761.5801

PK$SPLASH: splash10-000i-0000009000-49d62857dc645f3f7cc6
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  78.957 623 22
  122.986 90 3
  168.041 2114 75
  255.233 101 3
  256.231 61 2
  267.221 23 0
  269.24 40 1
  281.244 60 2
  282.228 30 1
  283.264 23 0
  295.265 70 2
  326.216 40 1
  327.228 30 1
  395.567 20 0
  404.263 20 0
  449.312 152 5
  451.239 20 0
  452.268 40 1
  598.454 60 2
  616.456 111 3
  616.488 50 1
  627.513 20 0
  642.471 20 0
  685.367 103 3
  685.427 23 0
  685.55 23 0
  687.541 28055 999
  687.653 40 1
  688.549 86 3
  702.478 90 3
  702.519 70 2
  702.574 23 0
  715.586 30 1
  729.501 45 1
  761.493 245 8
  761.573 295 10
  761.602 81 2
//

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