ACCESSION: MSBNK-UFZ-UP000181
RECORD_TITLE: Methocarbamol; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105 % (nominal)
AC$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$SPLASH: splash10-00b9-9700000000-8ed04588ffb57e027450
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0334 C3H5O+ 1 57.0335 -1.06
  62.0236 CH4NO2+ 1 62.0237 -0.79
  65.0386 C5H5+ 1 65.0386 -0.25
  77.0387 C6H5+ 1 77.0386 1.06
  79.0544 C6H7+ 1 79.0542 1.76
  81.0335 C5H5O+ 1 81.0335 0.57
  91.0543 C7H7+ 1 91.0542 1.08
  92.0259 C6H4O+ 1 92.0257 2.1
  92.0621 C7H8+ 1 92.0621 0.36
  93.0336 C6H5O+ 1 93.0335 1.22
  94.0412 C6H6O+ 1 94.0413 -0.96
  95.0493 C6H7O+ 1 95.0491 1.31
  102.0467 C8H6+ 1 102.0464 2.79
  103.0543 C8H7+ 1 103.0542 0.41
  105.07 C8H9+ 1 105.0699 0.86
  107.0492 C7H7O+ 1 107.0491 0.32
  109.0285 C6H5O2+ 1 109.0284 0.89
  110.0363 C6H6O2+ 1 110.0362 0.67
  120.0572 C8H8O+ 1 120.057 1.54
  121.0285 C7H5O2+ 1 121.0284 0.46
  122.0363 C7H6O2+ 1 122.0362 0.92
  131.049 C9H7O+ 1 131.0491 -0.76
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  57.0334 1266.5 31
  62.0236 4813.9 118
  65.0386 12407.7 305
  77.0387 40552.8 999
  79.0544 13731.8 338
  81.0335 2276 56
  91.0543 15878.8 391
  92.0259 3399.4 83
  92.0621 2301 56
  93.0336 3153.8 77
  94.0412 1187.2 29
  95.0493 12942.1 318
  102.0467 1694.2 41
  103.0543 18054.9 444
  105.07 6090.1 150
  107.0492 1608.6 39
  109.0285 3344.8 82
  110.0363 12918.4 318
  120.0572 2691.8 66
  121.0285 22801.8 561
  122.0363 23880.2 588
  131.049 1602.7 39
//