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MassBank Record: MSBNK-RIKEN_IMS-LQB00410

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-LQB00410
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 kidney; TwoDicalId=1115; MgfFile=160827_Kidney_normal_Neg_05; MgfId=1085

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 9.005289
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 568.4919

PK$SPLASH: splash10-0a4i-0090270000-c284c2c8f91c2aa2aee0
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  209.183 70 83
  209.197 101 120
  237.21 70 83
  237.239 50 59
  252.225 92 110
  252.235 173 206
  252.248 91 108
  254.246 91 108
  255.232 50 59
  263.238 80 95
  268.226 73 87
  280.26 234 279
  280.274 101 120
  332.994 20 23
  460.45 90 107
  476.429 60 71
  476.466 60 71
  478.463 172 205
  490.46 20 23
  508.434 133 159
  508.475 836 999
  508.505 40 47
//

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