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MassBank Record: MSBNK-RIKEN_IMS-LQB00427

Cer[NS] d39:1; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_IMS-LQB00427
RECORD_TITLE: Cer[NS] 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 heart; TwoDicalId=310; MgfFile=160902_Heart_Control_Neg_01_sute; MgfId=1414

CH$NAME: Cer[NS] d39:1
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C39H77NO3
CH$EXACT_MASS: 608.0489999999999
CH$SMILES: CCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C\CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C39H77NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-39(43)40-37(36-41)38(42)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h32,34,37-38,41-42H,3-31,33,35-36H2,1-2H3,(H,40,43)/b34-32+
CH$LINK: INCHIKEY FWXJRGLCUAXNLA-NWBJSICCSA-N
CH$LINK: PUBCHEM CID:57713716

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 12.90041
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 666.6008

PK$SPLASH: splash10-0a4i-0016029000-fe03948bfdc33c6b72fb
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  141.017 16 3
  223.207 64 15
  235.205 24 5
  237.221 288 70
  239.235 18 4
  249.217 30 7
  249.23 24 5
  250.252 20 4
  252.236 14 3
  254.245 10 2
  263.235 227 55
  266.247 58 14
  268.262 40 9
  286.972 10 2
  294.972 10 2
  298.273 24 5
  307.298 379 92
  309.315 10 2
  321.318 72 17
  323.329 32 7
  324.325 294 71
  325.31 233 57
  335.329 10 2
  337.345 13 3
  338.337 60 14
  338.353 16 3
  339.321 44 10
  350.34 1348 330
  352.944 16 3
  364.309 11 2
  364.357 287 70
  366.334 200 48
  368.342 11 2
  376.939 11 2
  378.371 46 11
  380.349 66 16
  531.552 11 2
  558.556 235 57
  558.583 42 10
  574.545 210 51
  574.567 40 9
  576.565 423 103
  576.633 9 2
  588.57 20 4
  604.668 24 5
  606.574 4084 999
  606.648 12 2
  607.572 16 3
  620.587 8 1
  666.58 9 2
//

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