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MassBank Record: MSBNK-RIKEN_IMS-LQB00424

Cer[NS] d38:1; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_IMS-LQB00424
RECORD_TITLE: Cer[NS] 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 liver; TwoDicalId=982; MgfFile=160824_Liver_EPA_Neg_10; MgfId=1059

CH$NAME: Cer[NS] d38:1
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C38H75NO3
CH$EXACT_MASS: 593.574690
CH$SMILES: CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C\CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C38H75NO3/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/h31,33,36-37,40-41H,3-30,32,34-35H2,1-2H3,(H,39,42)/b33-31+
CH$LINK: INCHIKEY XWBWIAOWSABHFI-QOSDPKFLSA-N
CH$LINK: PUBCHEM CID:6064609

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 12.27958
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 652.5828

PK$SPLASH: splash10-0006-0014090000-8c0fde2a5fff6f9bf52d
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  209.186 16 8
  235.202 20 10
  237.218 111 59
  239.231 8 4
  240.959 18 9
  250.251 12 6
  263.235 92 49
  266.244 28 15
  268.262 16 8
  280.954 26 13
  281.25 14 7
  293.283 143 76
  300.987 18 9
  309.32 16 8
  310.306 129 69
  310.326 14 7
  311.293 74 39
  321.314 32 17
  321.334 12 6
  324.987 10 5
  336.324 657 353
  336.357 14 7
  338.338 24 12
  339.326 26 13
  350.328 12 6
  352.293 12 6
  352.321 70 37
  362.952 14 7
  364.346 34 18
  364.358 79 42
  380.354 19 10
  404.977 11 5
  444.967 18 9
  488.973 6 3
  533.535 11 5
  544.543 95 51
  544.567 16 8
  544.584 8 4
  560.534 79 42
  560.562 20 10
  562.549 162 87
  562.573 60 32
  590.686 16 8
  592.56 1861 999
  593.565 8 4
//

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