ACCESSION: MSBNK-UFZ-UP000141
RECORD_TITLE: Methocarbamol; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95 % (nominal)
AC$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 7.018 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 264.0843
MS$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$SPLASH: splash10-00fr-7900000000-61247eeca41cbc6a69a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0333 C3H5O+ 1 57.0335 -3.2
  62.0235 CH4NO2+ 1 62.0237 -2.08
  65.0385 C5H5+ 1 65.0386 -1.75
  77.0385 C6H5+ 1 77.0386 -0.55
  79.0542 C6H7+ 1 79.0542 -0.38
  91.0542 C7H7+ 1 91.0542 -0.37
  93.0335 C6H5O+ 1 93.0335 -0.29
  93.0697 C7H9+ 1 93.0699 -1.37
  95.0491 C6H7O+ 1 95.0491 -0.56
  103.0541 C8H7+ 1 103.0542 -1
  105.0698 C8H9+ 1 105.0699 -0.68
  107.0489 C7H7O+ 1 107.0491 -1.91
  109.0287 C6H5O2+ 1 109.0284 2.92
  110.0362 C6H6O2+ 1 110.0362 -0.14
  111.0441 C6H7O2+ 1 111.0441 0.64
  115.0538 C9H7+ 1 115.0542 -3.47
  118.0498 C4H8NO3+ 1 118.0499 -0.84
  120.0571 C8H8O+ 1 120.057 1.48
  121.0283 C7H5O2+ 1 121.0284 -0.6
  121.0649 C8H9O+ 1 121.0648 0.96
  122.0361 C7H6O2+ 1 122.0362 -0.76
  124.0519 C7H8O2+ 1 124.0519 0.12
  135.0801 C9H11O+ 1 135.0804 -2.49
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  57.0333 1937.2 64
  62.0235 5061 167
  65.0385 11452.4 378
  77.0385 29261.5 966
  79.0542 14852.8 490
  91.0542 14214 469
  93.0335 4622.8 152
  93.0697 1584.1 52
  95.0491 12993 429
  103.0541 20152.1 665
  105.0698 11297.2 373
  107.0489 2566.1 84
  109.0287 1696.2 56
  110.0362 13605.2 449
  111.0441 2083.7 68
  115.0538 1302.4 43
  118.0498 2620 86
  120.0571 3785.1 125
  121.0283 15273.6 504
  121.0649 1127.9 37
  122.0361 30233.2 999
  124.0519 1087.5 35
  135.0801 2081 68
//