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MassBank Record: MSBNK-RIKEN_IMS-LQB00400

Cer[AS] d36:1; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_IMS-LQB00400
RECORD_TITLE: Cer[AS] d36:1; 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 lung; TwoDicalId=475; MgfFile=160901_Lung_normal_Neg_02_never; MgfId=1228

CH$NAME: Cer[AS] d36:1
CH$COMPOUND_CLASS: Cer_AS
CH$FORMULA: C36H71NO4
CH$EXACT_MASS: 581.9669999999999
CH$SMILES: CCCCCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C36H71NO4/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-34(39)33(32-38)37-36(41)35(40)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h28,30,33-35,38-40H,3-27,29,31-32H2,1-2H3,(H,37,41)/b30-28+
CH$LINK: INCHIKEY LGIPKUHFCLCHJK-SJCQXOIGSA-N
CH$LINK: PUBCHEM CID:138201662

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 10.33018
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 640.5468

PK$SPLASH: splash10-001i-0020090000-204b2b51711fe19ef132
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  225.218 100 110
  225.234 50 55
  253.212 70 77
  265.255 63 69
  271.225 74 81
  278.247 40 44
  296.249 131 144
  296.294 73 80
  308.293 50 55
  312.259 50 55
  324.289 63 69
  342.315 20 22
  532.478 63 69
  532.521 70 77
  544.488 23 25
  548.5 110 121
  550.517 20 22
  562.509 93 102
  580.494 224 246
  580.523 908 999
  580.539 684 753
//

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