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MassBank Record: MSBNK-RIKEN_IMS-LQB00395

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

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

ACCESSION: MSBNK-RIKEN_IMS-LQB00395
RECORD_TITLE: Cer[AS] d38:1; 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 brain; TwoDicalId=1456; MgfFile=160720_brain_AA_18_Neg; MgfId=1742

CH$NAME: Cer[AS] d38:1
CH$COMPOUND_CLASS: Cer_AS
CH$FORMULA: C38H75NO4
CH$EXACT_MASS: 610.0209999999998
CH$SMILES: CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)\C=C\CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C38H75NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-37(42)38(43)39-35(34-40)36(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h30,32,35-37,40-42H,3-29,31,33-34H2,1-2H3,(H,39,43)/b32-30+
CH$LINK: INCHIKEY CFYLSUZUMMPFNC-NHQGMKOOSA-N
CH$LINK: PUBCHEM CID:21259876

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 11.49298
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 668.582

PK$SPLASH: splash10-0a4i-0011019000-c27b86360fd0c36a516f
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  176.986 30 11
  237.22 50 19
  239.242 43 17
  250.252 56 22
  266.254 73 29
  268.262 152 60
  281.254 30 11
  281.284 336 134
  290.246 30 11
  309.271 30 11
  309.285 122 48
  326.308 113 45
  327.278 30 11
  327.295 103 41
  352.31 50 19
  352.323 176 70
  368.316 80 31
  370.337 30 11
  542.539 20 7
  560.519 50 19
  560.527 81 32
  560.538 60 23
  560.554 51 20
  560.565 40 15
  564.557 61 24
  576.526 73 29
  578.534 23 9
  590.553 153 61
  608.521 215 85
  608.555 2502 999
  608.57 901 360
  608.581 484 193
//

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