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MassBank Record: MSBNK-RIKEN_IMS-LQB00003

Cer[AP] t38:0; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_IMS-LQB00003
RECORD_TITLE: Cer[AP] t38:0; 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 small intestine; TwoDicalId=1381; MgfFile=160907_Small_Intestine_DHA_Neg_11_never; MgfId=1571

CH$NAME: Cer[AP] t38:0
CH$COMPOUND_CLASS: Cer_AP
CH$FORMULA: C38H77NO5
CH$EXACT_MASS: 628.036
CH$SMILES: CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C38H77NO5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-36(42)38(44)39-34(33-40)37(43)35(41)31-29-27-25-23-21-16-14-12-10-8-6-4-2/h34-37,40-43H,3-33H2,1-2H3,(H,39,44)
CH$LINK: INCHIKEY RYCCNLKFNBMCIU-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:21259872

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 10.93989
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 686.5913

PK$SPLASH: splash10-004i-0023009000-377160f035177b5eca08
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  225.215 23 11
  250.258 20 9
  253.222 23 11
  255.233 84 41
  266.243 20 9
  267.23 100 49
  279.227 20 9
  280.261 70 34
  281.284 286 140
  284.26 43 21
  306.274 23 11
  309.282 70 34
  323.302 20 9
  326.304 60 29
  327.287 286 140
  338.301 20 9
  352.32 30 14
  368.311 20 9
  370.319 70 34
  370.34 121 59
  382.326 173 85
  579.183 21 10
  608.562 71 34
  626.565 2032 999
  626.594 320 157
//

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