MassBank Record: EQ332705



 Carisoprodol; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ332705
RECORD_TITLE: Carisoprodol; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto JDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3327

CH$NAME: Carisoprodol CH$NAME: [2-(carbamoyloxymethyl)-2-methylpentyl] N-propan-2-ylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H24N2O4 CH$EXACT_MASS: 260.17361 CH$SMILES: CCCC(C)(COC(=O)N)COC(=O)NC(C)C CH$IUPAC: InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16) CH$LINK: CAS 78-44-4 CH$LINK: KEGG D00768 CH$LINK: PUBCHEM CID:2576 CH$LINK: INCHIKEY OFZCIYFFPZCNJE-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2478 CH$LINK: COMPTOX DTXSID8024733
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 8.8 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 261.1812 MS$FOCUSED_ION: PRECURSOR_M/Z 261.1809 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-03di-9000000000-d2d07fc2a5972fd4e9f8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0024 C3HO+ 1 53.0022 3.38 53.0387 C4H5+ 1 53.0386 2.89 55.0544 C4H7+ 1 55.0542 2.42 57.07 C4H9+ 1 57.0699 1.63 59.0493 C3H7O+ 1 59.0491 2.01 62.0237 CH4NO2+ 1 62.0237 1.54 67.0542 C5H7+ 1 67.0542 0.05 67.9893 C3O2+ 1 67.9893 0.43 69.0699 C5H9+ 1 69.0699 0.92 71.0856 C5H11+ 1 71.0855 1.03 73.0649 C4H9O+ 1 73.0648 1.49 86.0602 C4H8NO+ 1 86.06 1.62 97.1013 C7H13+ 1 97.1012 1.37 104.0707 C4H10NO2+ 1 104.0706 1.11 115.112 C7H15O+ 1 115.1117 2.42 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 53.0024 395354.4 6 53.0387 2117073.8 32 55.0544 21879380 335 57.07 359177.3 5 59.0493 3647700 55 62.0237 65091980 999 67.0542 108136.1 1 67.9893 122678.2 1 69.0699 9727912 149 71.0856 353097.8 5 73.0649 460074.9 7 86.0602 281582.3 4 97.1013 3267100.2 50 104.0707 1133551.5 17 115.112 99083.8 1 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)