MassBank Record: LQB00014



 Cer[AS] d36:1; LC-ESI-QTOF; MS2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: LQB00014
RECORD_TITLE: Cer[AS] d36:1; 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=475; MgfFile=160901_Lung_normal_Neg_02_never; MgfId=1228

CH$NAME: Cer[AS] d36:1 CH$COMPOUND_CLASS: Cer_AS CH$FORMULA: C36H71NO4 CH$EXACT_MASS: 581.9669999999999 CH$SMILES: CCCCCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C36H71NO4/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-34(39)33(32-38)37-36(41)35(40)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h28,30,33-35,38-40H,3-27,29,31-32H2,1-2H3,(H,37,41)/b30-28+ CH$LINK: INCHIKEY LGIPKUHFCLCHJK-SJCQXOIGSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.33018 AC$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$FOCUSED_ION: PRECURSOR_M/Z 640.5468
PK$SPLASH: splash10-001i-0020090000-204b2b51711fe19ef132 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 225.218 100 110 225.234 50 55 253.212 70 77 265.255 63 69 271.225 74 81 278.247 40 44 296.249 131 144 296.294 73 80 308.293 50 55 312.259 50 55 324.289 63 69 342.315 20 22 532.478 63 69 532.521 70 77 544.488 23 25 548.5 110 121 550.517 20 22 562.509 93 102 580.494 224 246 580.523 908 999 580.539 684 753 //