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MassBank Record: MSBNK-RIKEN_IMS-LQB00004

Cer[AP] t40:0; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_IMS-LQB00004
RECORD_TITLE: Cer[AP] t40:0; 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=560; MgfFile=160907_Small_Intestine_DHA_Neg_14; MgfId=1910

CH$NAME: Cer[AP] t40:0
CH$COMPOUND_CLASS: Cer_AP
CH$FORMULA: C40H81NO5
CH$EXACT_MASS: 656.0899999999999
CH$SMILES: CCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C40H81NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-38(44)40(46)41-36(35-42)39(45)37(43)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h36-39,42-45H,3-35H2,1-2H3,(H,41,46)
CH$LINK: INCHIKEY XJDLBNONNWFVMN-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:25201875

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 12.38849
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 714.6228

PK$SPLASH: splash10-0udi-0003009000-1879733a94b8b485da41
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  88.041 13 1
  141.016 25 3
  223.014 17 2
  225.225 30 4
  241.221 23 3
  253.217 33 4
  255.232 208 30
  267.233 216 31
  268.263 16 2
  278.248 16 2
  279.233 40 5
  280.261 33 4
  284.26 99 14
  305.024 26 3
  308.256 28 4
  309.316 694 100
  316.281 64 9
  337.308 171 24
  339.327 27 3
  350.344 74 10
  354.336 176 25
  354.352 27 3
  355.32 946 136
  362.346 54 7
  380.35 128 18
  382.37 13 1
  386.938 13 1
  387.026 23 3
  392.355 16 2
  396.344 68 9
  398.361 567 81
  410.361 428 61
  468.938 13 1
  550.874 10 1
  588.564 30 4
  606.584 10 1
  618.57 51 7
  618.598 41 5
  622.569 54 7
  622.602 13 1
  624.587 16 2
  636.562 20 2
  636.595 79 11
  636.628 16 2
  652.535 26 3
  654.388 10 1
  654.602 6927 999
  654.678 16 2
  654.723 22 3
  655.595 20 2
  714.486 7 1
//

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