ACCESSION: MSBNK-UFZ-UP000185
RECORD_TITLE: Methocarbamol; LC-ESI-ITFT; MS2; CE: 125%; R=15000; [M+H]+
DATE: 2019.07.31
AUTHORS: Liza-Marie Beckers, Werner Brack, Janek-Paul Dann, Martin Krauss, Erik Mueller, Tobias Schulze, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2019
PUBLICATION: Beckers L-M, Brack W, Dann JP, Krauss M, Mueller E, Schulze T, 2020. Unraveling longitudinal pollution patterns of organic micropollutants in a river by non-target screening and cluster analysis. Science of The Total Environment, https://doi.org/10.1016/j.scitotenv.2020.138388
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 3

CH$NAME: Methocarbamol
CH$NAME: [2-hydroxy-3-(2-methoxyphenoxy)propyl] carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₅NO₅
CH$EXACT_MASS: 241.0950
CH$SMILES: COC1=C(OCC(O)COC(N)=O)C=CC=C1
CH$IUPAC: InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)
CH$LINK: CAS 532-03-6
CH$LINK: CHEBI 77498
CH$LINK: KEGG D00402
CH$LINK: PUBCHEM CID:4107
CH$LINK: INCHIKEY GNXFOGHNGIVQEH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3964

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 125 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.092 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 264.0839
MS$FOCUSED_ION: PRECURSOR_M/Z 242.1023
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.12.0

PK$SPLASH: splash10-00b9-9500000000-e596ba10f3cc092bd0d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.0235 CH4NO2+ 1 62.0237 -1.9
  65.0386 C5H5+ 1 65.0386 -0.13
  77.0387 C6H5+ 1 77.0386 1.16
  79.0543 C6H7+ 1 79.0542 1.47
  81.0336 C5H5O+ 1 81.0335 0.95
  91.0543 C7H7+ 1 91.0542 0.83
  92.0258 C6H4O+ 1 92.0257 1.11
  92.0622 C7H8+ 1 92.0621 1.18
  93.0335 C6H5O+ 1 93.0335 0.24
  95.0493 C6H7O+ 1 95.0491 1.87
  102.0461 C8H6+ 1 102.0464 -3.34
  103.0543 C8H7+ 1 103.0542 1.01
  107.0493 C7H7O+ 1 107.0491 1.89
  109.0285 C6H5O2+ 1 109.0284 0.75
  110.0364 C6H6O2+ 1 110.0362 1.16
  121.0285 C7H5O2+ 1 121.0284 0.97
  122.0363 C7H6O2+ 1 122.0362 0.17
  131.0494 C9H7O+ 1 131.0491 1.8
  199.0964 C10H15O4+ 1 199.0965 -0.21
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  62.0235 3013.3 63
  65.0386 10251.3 215
  77.0387 47467.2 999
  79.0543 7324.5 154
  81.0336 3481.2 73
  91.0543 16242 341
  92.0258 8833.8 185
  92.0622 1993.2 41
  93.0335 1158.9 24
  95.0493 10144.8 213
  102.0461 1710 35
  103.0543 9444.6 198
  107.0493 1218.5 25
  109.0285 2905.3 61
  110.0364 9723.2 204
  121.0285 33217.9 699
  122.0363 11440.8 240
  131.0494 1150.1 24
  199.0964 1144.8 24
//