MassBank Record: LQB00008



 Cer[AS] d34:1; LC-ESI-QTOF; MS2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: LQB00008
RECORD_TITLE: Cer[AS] d34:1; 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=573; MgfFile=160907_Small_Intestine_EPA_Neg_07; MgfId=1234

CH$NAME: Cer[AS] d34:1 CH$COMPOUND_CLASS: Cer_AS CH$FORMULA: C34H67NO4 CH$EXACT_MASS: 553.913 CH$SMILES: CCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)\C=C\CCCCCCCCCCCCC CH$IUPAC: InChI=1S/C34H67NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-32(37)31(30-36)35-34(39)33(38)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h26,28,31-33,36-38H,3-25,27,29-30H2,1-2H3,(H,35,39)/b28-26+ CH$LINK: INCHIKEY YWZGQPJRQXHVQX-BYCLXTJYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.41669 AC$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$FOCUSED_ION: PRECURSOR_M/Z 612.5195
PK$SPLASH: splash10-0udi-0040090000-e1063dea596c45e16877 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 225.225 222 134 237.223 45 27 250.25 30 18 253.22 112 67 263.237 30 18 266.251 30 18 267.235 70 42 268.267 30 18 270.239 80 48 271.227 50 30 296.252 151 91 296.272 30 18 298.269 20 12 312.255 60 36 314.276 23 13 504.485 112 67 520.474 20 12 522.5 30 18 534.483 106 64 552.493 1655 999 //