MassBank Record: LQB00025



 Cer[NS] d33:1; LC-ESI-QTOF; MS2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: LQB00025
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 kidney; TwoDicalId=648; MgfFile=160827_Kidney_EPA_Neg_07; MgfId=1065

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$LINK: INCHIKEY KXVLPPCAUYSNGY-BYCLXTJYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.363428 AC$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$FOCUSED_ION: PRECURSOR_M/Z 582.5057
PK$SPLASH: splash10-00e9-0090150000-29f9272899326fb2d695 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 223.197 91 98 223.207 132 142 223.22 60 64 237.223 214 230 249.212 76 81 249.227 100 107 252.235 63 67 254.242 71 76 254.249 152 163 254.257 60 64 255.226 71 76 255.239 121 130 266.244 121 130 280.263 886 954 280.28 81 87 296.252 131 141 296.26 61 65 296.271 40 43 298.272 20 21 303.247 20 21 474.458 162 174 490.454 101 108 492.441 20 21 492.476 101 108 520.84 23 24 522.474 928 999 522.493 499 537 522.526 40 43 //