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MassBank Record: MSBNK-RIKEN_IMS-LQB00745

SM d38:1; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_IMS-LQB00745
RECORD_TITLE: SM d38:1; LC-ESI-QTOF; MS2
DATE: 2023.12.21 (Created 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 heart; TwoDicalId=156; MgfFile=160902_Heart_DHA_Neg_12; MgfId=1262

CH$NAME: SM d38:1
CH$COMPOUND_CLASS: SM
CH$FORMULA: C43H87N2O6P
CH$EXACT_MASS: 758.630167
CH$SMILES: CCCCCCCCCCCCCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(O)\C=C\CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C43H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h34,36,41-42,46H,6-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/b36-34+
CH$LINK: INCHIKEY AADLTHQNYQJHQV-JMUUFCRMSA-N
CH$LINK: PUBCHEM CID:13832227

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 10.80391
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 817.6406

PK$SPLASH: splash10-0006-0000000900-2e0905a544abc4346fce
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  78.959 500 13
  96.971 20 0
  122.984 40 1
  139.003 21 0
  139.288 21 0
  168.042 1657 43
  168.057 124 3
  279.232 20 0
  311.303 33 0
  406.979 23 0
  415.314 20 0
  418.87 20 0
  421.321 20 0
  431.036 20 0
  449.312 131 3
  460.31 20 0
  654.52 20 0
  672.533 110 2
  698.557 53 1
  741.25 145 3
  743.443 33 0
  743.602 38151 999
  743.679 57 1
  743.834 42 1
  744.613 123 3
  758.56 224 5
  758.594 132 3
  817.64 1000 26
  817.676 122 3
//

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