MassBank Record: LQB00002



 Cer[AP] t36:0; LC-ESI-QTOF; MS2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: LQB00002
RECORD_TITLE: Cer[AP] t36:0; 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=2039; MgfFile=160907_Small_Intestine_normal_Neg_03; MgfId=1155

CH$NAME: Cer[AP] t36:0 CH$COMPOUND_CLASS: Cer_AP CH$FORMULA: C36H73NO5 CH$EXACT_MASS: 599.982 CH$SMILES: CCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C36H73NO5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34(40)36(42)37-32(31-38)35(41)33(39)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h32-35,38-41H,3-31H2,1-2H3,(H,37,42) CH$LINK: INCHIKEY BBAFBDLICMHBNU-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.853487 AC$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$FOCUSED_ION: PRECURSOR_M/Z 658.5583
PK$SPLASH: splash10-0002-0032090000-b4e517b7ae4e54619222 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 253.25 120 140 255.236 50 58 267.229 30 35 280.261 20 23 298.275 20 23 299.26 121 141 324.291 50 58 328.979 40 46 342.299 162 189 562.497 20 23 598.539 857 999 //