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MassBank Record: MSBNK-RIKEN_IMS-LQB00442

Cer[NS] d38:2; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_IMS-LQB00442
RECORD_TITLE: Cer[NS] d38:2; 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 heart; TwoDicalId=368; MgfFile=160902_Heart_Control_Neg_01_sute; MgfId=1301

CH$NAME: Cer[NS] d38:2
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C38H73NO3
CH$EXACT_MASS: 592.0059999999999
CH$SMILES: CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C\CC\C=C\CCCCCCCCC
CH$IUPAC: InChI=1S/C38H73NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h23,25,31,33,36-37,40-41H,3-22,24,26-30,32,34-35H2,1-2H3,(H,39,42)/b25-23+,33-31+
CH$LINK: INCHIKEY NBSDZPNNDCXPFZ-CZIXKSQASA-N
CH$LINK: PUBCHEM CID:15870106

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 11.05863
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 650.569

PK$SPLASH: splash10-000f-0026090000-a47610076f41411a1cd2
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  235.204 341 123
  240.963 26 9
  248.238 25 9
  261.221 214 77
  264.235 70 25
  266.251 45 16
  293.282 365 132
  296.258 30 10
  309.31 50 18
  310.308 360 130
  310.329 30 10
  311.292 203 73
  322.967 45 16
  324.31 11 3
  328.994 10 3
  334.317 10 3
  336.125 11 3
  336.324 1834 665
  350.311 15 5
  352.318 259 94
  354.331 10 3
  404.971 20 7
  531.518 15 5
  542.504 75 27
  542.53 176 63
  544.531 11 3
  558.502 30 10
  558.522 136 49
  560.537 444 161
  562.558 10 3
  572.538 20 7
  579.884 10 3
  590.544 2754 999
  590.602 35 12
  590.686 13 4
//

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