ACCESSION: MSBNK-UFZ-UP000139
RECORD_TITLE: Methocarbamol; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85 % (nominal)
AC$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$SPLASH: splash10-00fr-6900000000-112ae52701d6fbd177c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0334 C3H5O+ 1 57.0335 -1.6
  62.0236 CH4NO2+ 1 62.0237 -1.65
  65.0385 C5H5+ 1 65.0386 -0.57
  67.0542 C5H7+ 1 67.0542 -0.66
  75.044 C3H7O2+ 1 75.0441 -0.63
  77.0386 C6H5+ 1 77.0386 0.25
  79.0543 C6H7+ 1 79.0542 0.3
  91.0543 C7H7+ 1 91.0542 0.47
  93.0336 C6H5O+ 1 93.0335 0.69
  93.0698 C7H9+ 1 93.0699 -0.31
  95.0492 C6H7O+ 1 95.0491 0.32
  103.0542 C8H7+ 1 103.0542 -0.03
  105.0699 C8H9+ 1 105.0699 -0.25
  107.0492 C7H7O+ 1 107.0491 0.3
  109.0284 C6H5O2+ 1 109.0284 0.19
  109.065 C7H9O+ 1 109.0648 2.08
  110.0362 C6H6O2+ 1 110.0362 0
  111.0443 C6H7O2+ 1 111.0441 2.29
  115.0541 C9H7+ 1 115.0542 -0.75
  118.0498 C4H8NO3+ 1 118.0499 -0.45
  120.0569 C8H8O+ 1 120.057 -0.42
  121.0284 C7H5O2+ 1 121.0284 0.03
  121.0647 C8H9O+ 1 121.0648 -0.99
  122.0362 C7H6O2+ 1 122.0362 -0.01
  124.0514 C7H8O2+ 1 124.0519 -4.25
  125.0602 C7H9O2+ 1 125.0597 3.74
  131.0493 C9H7O+ 1 131.0491 0.85
  135.0806 C9H11O+ 1 135.0804 1.35
  148.0519 C9H8O2+ 1 148.0519 0.31
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  57.0334 2146.3 52
  62.0236 7791 190
  65.0385 13030.4 319
  67.0542 1305.9 31
  75.044 2606 63
  77.0386 29470.2 722
  79.0543 17493.5 428
  91.0543 11553 283
  93.0336 8227.1 201
  93.0698 2605.4 63
  95.0492 16436.2 402
  103.0542 24533.4 601
  105.0699 22154.6 542
  107.0492 4201.1 102
  109.0284 1896.3 46
  109.065 2246.7 55
  110.0362 14958.2 366
  111.0443 1626.5 39
  115.0541 1183.4 28
  118.0498 7701 188
  120.0569 4790.7 117
  121.0284 10134.8 248
  121.0647 1680 41
  122.0362 40770.5 999
  124.0514 1459.2 35
  125.0602 1833.3 44
  131.0493 1848.3 45
  135.0806 4044.5 99
  148.0519 1694.3 41
//