ACCESSION: MSBNK-UFZ-UP000183
RECORD_TITLE: Methocarbamol; LC-ESI-ITFT; MS2; CE: 115%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 115 % (nominal)
AC$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$SPLASH: splash10-00b9-9600000000-4aa49f5df8eebe43f62d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.0235 CH4NO2+ 1 62.0237 -2.15
  65.0385 C5H5+ 1 65.0386 -1.31
  77.0386 C6H5+ 1 77.0386 -0.03
  79.0542 C6H7+ 1 79.0542 -0.17
  81.0335 C5H5O+ 1 81.0335 -0.18
  91.0542 C7H7+ 1 91.0542 -0.26
  92.0256 C6H4O+ 1 92.0257 -0.3
  92.0619 C7H8+ 1 92.0621 -1.14
  93.0339 C6H5O+ 1 93.0335 4.09
  94.0414 C6H6O+ 1 94.0413 0.83
  95.0491 C6H7O+ 1 95.0491 0.02
  103.0541 C8H7+ 1 103.0542 -0.92
  105.0698 C8H9+ 1 105.0699 -0.88
  109.0284 C6H5O2+ 1 109.0284 0.26
  110.0362 C6H6O2+ 1 110.0362 0.12
  120.0571 C8H8O+ 1 120.057 0.71
  121.0283 C7H5O2+ 1 121.0284 -0.73
  122.0361 C7H6O2+ 1 122.0362 -0.7
  131.0489 C9H7O+ 1 131.0491 -1.81
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  62.0235 1995.1 55
  65.0385 8979 247
  77.0386 36170.4 999
  79.0542 7873.9 217
  81.0335 2735.3 75
  91.0542 13252.2 366
  92.0256 4550.5 125
  92.0619 1946.6 53
  93.0339 1463.5 40
  94.0414 1455.8 40
  95.0491 9040.9 249
  103.0541 10165.3 280
  105.0698 2564.7 70
  109.0284 1721.3 47
  110.0362 10413.4 287
  120.0571 1191.8 32
  121.0283 21816.6 602
  122.0361 14557.1 402
  131.0489 1151.1 31
//