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MassBank Record: MSBNK-RIKEN_IMS-LQB00412

Cer[NS] d33:1; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_IMS-LQB00412
RECORD_TITLE: Cer[NS] d33:1; 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 small intestine; TwoDicalId=445; MgfFile=160907_Small_Intestine_normal_Neg_02; MgfId=1117

CH$NAME: Cer[NS] d33:1
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C33H65NO3
CH$EXACT_MASS: 523.887
CH$SMILES: CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C\CCCCCCCCCCCC
CH$IUPAC: InChI=1S/C33H65NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)34-31(30-35)32(36)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h26,28,31-32,35-36H,3-25,27,29-30H2,1-2H3,(H,34,37)/b28-26+
CH$LINK: INCHIKEY KXVLPPCAUYSNGY-BYCLXTJYSA-N
CH$LINK: PUBCHEM CID:138198887

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 9.369188
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 582.5073

PK$SPLASH: splash10-00di-0090280000-e808b5423981ca1179c4
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  223.205 163 199
  225.223 20 24
  236.239 20 24
  237.22 153 187
  249.22 161 197
  253.25 33 40
  254.246 142 174
  255.228 50 61
  266.248 91 111
  280.264 398 487
  280.279 81 99
  296.249 63 77
  474.468 91 111
  490.461 90 110
  492.471 162 198
  504.477 20 24
  522.482 816 999
  522.498 398 487
  522.534 40 49
//

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