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MassBank Record: MSBNK-RIKEN_IMS-LQB00409

Cer[NS] d32:1; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_IMS-LQB00409
RECORD_TITLE: Cer[NS] d32:1; 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=853; MgfFile=160901_Lung_DHA_Neg_14; MgfId=757

CH$NAME: Cer[NS] d32:1
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C32H63NO3
CH$EXACT_MASS: 509.86
CH$SMILES: CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C\CCCCCCCCCCC
CH$IUPAC: InChI=1S/C32H63NO3/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-32(36)33-30(29-34)31(35)27-25-23-21-19-17-14-12-10-8-6-4-2/h25,27,30-31,34-35H,3-24,26,28-29H2,1-2H3,(H,33,36)/b27-25+
CH$LINK: INCHIKEY PIVKMDKERPTVGC-IMVLJIQESA-N
CH$LINK: PUBCHEM CID:138235827

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 9.01182
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 568.4916

PK$SPLASH: splash10-0a4i-0090370000-0d648020c168a091e3bd
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  209.19 100 297
  225.217 30 89
  226.213 70 208
  227.207 60 178
  237.224 80 238
  252.225 163 485
  252.243 70 208
  254.253 20 59
  263.232 30 89
  268.226 40 119
  280.26 50 148
  317.62 20 59
  460.44 90 267
  460.464 50 148
  476.433 53 157
  478.448 70 208
  508.44 81 241
  508.451 71 211
  508.46 81 241
  508.473 336 999
//

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