ACCESSION: MSBNK-Eawag-EQ332705
RECORD_TITLE: Carisoprodol; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, 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
//