ACCESSION: MSBNK-Eawag-EQ332704
RECORD_TITLE: Carisoprodol; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-03di-9000000000-618eb5a23da29ec51cb6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0232 C4H3+ 1 51.0229 4.97
  53.0024 C3HO+ 1 53.0022 3.38
  53.0387 C4H5+ 1 53.0386 3.08
  55.0544 C4H7+ 1 55.0542 2.79
  57.07 C4H9+ 1 57.0699 1.81
  59.0493 C3H7O+ 1 59.0491 2.18
  62.0238 CH4NO2+ 1 62.0237 1.7
  69.07 C5H9+ 1 69.0699 1.06
  71.0856 C5H11+ 1 71.0855 0.89
  73.0649 C4H9O+ 1 73.0648 0.8
  86.0601 C4H8NO+ 1 86.06 0.46
  97.1013 C7H13+ 1 97.1012 1.37
  104.0708 C4H10NO2+ 1 104.0706 1.39
  115.1119 C7H15O+ 1 115.1117 1.72
  158.1176 C8H16NO2+ 1 158.1176 0.54
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  51.0232 121503.5 1
  53.0024 146331.4 1
  53.0387 1667735.4 19
  55.0544 13202789 151
  57.07 110371.5 1
  59.0493 4829289.5 55
  62.0238 87087312 999
  69.07 14912272 171
  71.0856 1453230.8 16
  73.0649 784585.6 9
  86.0601 725255.3 8
  97.1013 18673610 214
  104.0708 4432237.5 50
  115.1119 1136067.9 13
  158.1176 601505 6
//