MassBank Record: LQB00028



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

ACCESSION: LQB00028
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 small intestine; TwoDicalId=995; MgfFile=160907_Small_Intestine_normal_Neg_01_sute_2; MgfId=950

CH$NAME: Cer[NS] d32:1 CH$COMPOUND_CLASS: Cer_NS CH$FORMULA: C32H63NO3 CH$EXACT_MASS: 509.86 CH$SMILES: CCCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)CCCCCCCCCCCCC CH$IUPAC: InChI=1S/C32H63NO3/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(35)30(29-34)33-32(36)28-26-24-22-20-17-14-12-10-8-6-4-2/h25,27,30-31,34-35H,3-24,26,28-29H2,1-2H3,(H,33,36)/b27-25+ CH$LINK: INCHIKEY ZKRPGPZHULJLKJ-IMVLJIQESA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.011998 AC$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$FOCUSED_ION: PRECURSOR_M/Z 568.4925
PK$SPLASH: splash10-0a6r-0090250000-9789e1a4f71e35569192 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 209.19 30 57 226.22 81 155 227.201 33 63 237.22 111 213 252.231 244 469 254.242 33 63 263.235 50 96 266.244 30 57 280.266 193 371 460.455 80 153 476.448 70 134 478.469 111 213 508.472 520 999 //