MassBank Record: LQB00023



 Cer[NS] d32:1; LC-ESI-QTOF; MS2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: LQB00023
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$LINK: INCHIKEY PIVKMDKERPTVGC-IMVLJIQESA-N
AC$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 //