ACCESSION: MSBNK-UFZ-UP000162
RECORD_TITLE: Methocarbamol; LC-ESI-ITFT; MS2; CE: 110%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110 % (nominal)
AC$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 7.015 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 264.084
MS$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$SPLASH: splash10-00b9-9600000000-66a4917ac8d0753fbf08
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.0235 CH4NO2+ 1 62.0237 -2.41
  65.0386 C5H5+ 1 65.0386 -0.41
  77.0386 C6H5+ 1 77.0386 0.5
  79.0543 C6H7+ 1 79.0542 0.64
  81.0335 C5H5O+ 1 81.0335 0.69
  91.0543 C7H7+ 1 91.0542 0.33
  92.0257 C6H4O+ 1 92.0257 0.85
  93.0334 C6H5O+ 1 93.0335 -0.56
  94.0414 C6H6O+ 1 94.0413 0.8
  95.0492 C6H7O+ 1 95.0491 0.66
  103.0542 C8H7+ 1 103.0542 -0.05
  105.0699 C8H9+ 1 105.0699 0.04
  109.0286 C6H5O2+ 1 109.0284 1.81
  110.0363 C6H6O2+ 1 110.0362 0.83
  120.0572 C8H8O+ 1 120.057 1.56
  121.0284 C7H5O2+ 1 121.0284 0.24
  122.0362 C7H6O2+ 1 122.0362 -0.25
  131.0492 C9H7O+ 1 131.0491 0.74
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  62.0235 4974.3 105
  65.0386 13312.9 281
  77.0386 47205.9 999
  79.0543 12947.1 273
  81.0335 1914.1 40
  91.0543 15766.4 333
  92.0257 5880.8 124
  93.0334 2678.6 56
  94.0414 1889.1 39
  95.0492 12599.8 266
  103.0542 15880.6 336
  105.0699 4408.4 93
  109.0286 3511.3 74
  110.0363 13663.9 289
  120.0572 1856 39
  121.0284 25702.6 543
  122.0362 21670.1 458
  131.0492 2474.8 52
//