ACCESSION: MSBNK-UFZ-UP000137
RECORD_TITLE: Methocarbamol; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0l91-5900000000-ecb6415a9037e8a5c5e8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0334 C3H5O+ 1 57.0335 -2.2
  62.0236 CH4NO2+ 1 62.0237 -1.34
  65.0385 C5H5+ 1 65.0386 -0.81
  67.0543 C5H7+ 1 67.0542 0.47
  75.044 C3H7O2+ 1 75.0441 -0.73
  77.0386 C6H5+ 1 77.0386 0.64
  79.0543 C6H7+ 1 79.0542 0.78
  91.0542 C7H7+ 1 91.0542 0.22
  93.0335 C6H5O+ 1 93.0335 0.36
  93.07 C7H9+ 1 93.0699 1.74
  95.0492 C6H7O+ 1 95.0491 0.32
  103.0543 C8H7+ 1 103.0542 0.56
  105.0699 C8H9+ 1 105.0699 0.48
  107.0494 C7H7O+ 1 107.0491 2.15
  109.0648 C7H9O+ 1 109.0648 -0.16
  110.0363 C6H6O2+ 1 110.0362 1.04
  111.0444 C6H7O2+ 1 111.0441 2.9
  118.05 C4H8NO3+ 1 118.0499 0.77
  120.0571 C8H8O+ 1 120.057 1.1
  121.0286 C7H5O2+ 1 121.0284 1.29
  121.0646 C8H9O+ 1 121.0648 -1.81
  122.0363 C7H6O2+ 1 122.0362 0.49
  124.0516 C7H8O2+ 1 124.0519 -2.04
  125.0598 C7H9O2+ 1 125.0597 0.57
  131.0495 C9H7O+ 1 131.0491 2.36
  135.0805 C9H11O+ 1 135.0804 0.45
  137.0595 C8H9O2+ 1 137.0597 -1.36
  148.0518 C9H8O2+ 1 148.0519 -0.41
  163.0759 C10H11O2+ 1 163.0754 3.64
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  57.0334 4003.8 112
  62.0236 7579.3 213
  65.0385 9485.3 267
  67.0543 1126.4 31
  75.044 3293.9 92
  77.0386 16331.4 460
  79.0543 13146.4 370
  91.0542 8304.3 234
  93.0335 8398.2 236
  93.07 2355.7 66
  95.0492 19108.6 538
  103.0543 18341.8 517
  105.0699 24018.1 677
  107.0494 4594.3 129
  109.0648 2406.3 67
  110.0363 12006.6 338
  111.0444 2936.2 82
  118.05 14360.9 404
  120.0571 5503.5 155
  121.0286 5177.7 145
  121.0646 3048.6 85
  122.0363 35437 999
  124.0516 1802.4 50
  125.0598 3605 101
  131.0495 1674.3 47
  135.0805 7930 223
  137.0595 1793 50
  148.0518 3246.9 91
  163.0759 1140.4 32
//