ACCESSION: MSBNK-UFZ-UP000117
RECORD_TITLE: Methocarbamol; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 7.070 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 264.0841
MS$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$SPLASH: splash10-00b9-7900000000-e3e4ccd1c3a4822d04fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0334 C3H5O+ 1 57.0335 -2.11
  62.0236 CH4NO2+ 1 62.0237 -1.47
  65.0385 C5H5+ 1 65.0386 -1.12
  75.0443 C3H7O2+ 1 75.0441 3.67
  77.0386 C6H5+ 1 77.0386 0.09
  79.0542 C6H7+ 1 79.0542 0.19
  91.0542 C7H7+ 1 91.0542 -0.07
  93.0335 C6H5O+ 1 93.0335 -0.36
  93.0701 C7H9+ 1 93.0699 2.25
  95.0491 C6H7O+ 1 95.0491 0.08
  103.0542 C8H7+ 1 103.0542 -0.12
  105.0698 C8H9+ 1 105.0699 -0.44
  107.0491 C7H7O+ 1 107.0491 -0.47
  109.0284 C6H5O2+ 1 109.0284 0.04
  110.0363 C6H6O2+ 1 110.0362 0.31
  111.0439 C6H7O2+ 1 111.0441 -1.77
  118.0497 C4H8NO3+ 1 118.0499 -1.15
  120.0571 C8H8O+ 1 120.057 0.87
  121.0284 C7H5O2+ 1 121.0284 -0.23
  122.0362 C7H6O2+ 1 122.0362 -0.36
  132.0574 C9H8O+ 1 132.057 3.4
  135.0804 C9H11O+ 1 135.0804 -0.5
  148.0523 C9H8O2+ 1 148.0519 3.1
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  57.0334 1998.4 69
  62.0236 5875.5 204
  65.0385 10561.8 367
  75.0443 1308.5 45
  77.0386 27744.2 965
  79.0542 12770.1 444
  91.0542 10534.3 366
  93.0335 4258 148
  93.0701 1547.2 53
  95.0491 13708.2 476
  103.0542 19663.2 684
  105.0698 13743.7 478
  107.0491 2314 80
  109.0284 1667.7 58
  110.0363 11367.9 395
  111.0439 1372.8 47
  118.0497 3531 122
  120.0571 3905.8 135
  121.0284 10574.1 367
  122.0362 28712.9 999
  132.0574 1364.6 47
  135.0804 2601.5 90
  148.0523 1338.2 46
//