MassBank Record: LQB00412



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

ACCESSION: 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$LINK: INCHIKEY KXVLPPCAUYSNGY-BYCLXTJYSA-N
AC$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 //