ACCESSION: MSBNK-UFZ-UP000115
RECORD_TITLE: Methocarbamol; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-0l90-5900000000-a28beabb495b33d52e12
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0334 C3H5O+ 1 57.0335 -1.78
  62.0236 CH4NO2+ 1 62.0237 -1.59
  65.0385 C5H5+ 1 65.0386 -1.23
  75.044 C3H7O2+ 1 75.0441 -0.5
  77.0386 C6H5+ 1 77.0386 0.39
  79.0543 C6H7+ 1 79.0542 0.76
  91.0543 C7H7+ 1 91.0542 0.52
  93.0336 C6H5O+ 1 93.0335 0.7
  93.0697 C7H9+ 1 93.0699 -1.44
  95.0492 C6H7O+ 1 95.0491 0.4
  103.0542 C8H7+ 1 103.0542 0.18
  105.0699 C8H9+ 1 105.0699 0.21
  107.0492 C7H7O+ 1 107.0491 0.96
  109.0283 C6H5O2+ 1 109.0284 -1.15
  109.0648 C7H9O+ 1 109.0648 -0.17
  110.0363 C6H6O2+ 1 110.0362 0.45
  111.0444 C6H7O2+ 1 111.0441 2.7
  118.0498 C4H8NO3+ 1 118.0499 -0.63
  120.0569 C8H8O+ 1 120.057 -0.65
  121.0284 C7H5O2+ 1 121.0284 -0.04
  121.0647 C8H9O+ 1 121.0648 -0.74
  122.0363 C7H6O2+ 1 122.0362 0.2
  123.0445 C7H7O2+ 1 123.0441 3.31
  125.0597 C7H9O2+ 1 125.0597 -0.38
  135.0805 C9H11O+ 1 135.0804 0.07
  148.0521 C9H8O2+ 1 148.0519 1.55
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  57.0334 3640.9 116
  62.0236 7026 225
  65.0385 10027.8 322
  75.044 2178.3 69
  77.0386 20242.7 650
  79.0543 10614.7 341
  91.0543 8341.1 267
  93.0336 7026.7 225
  93.0697 2688.4 86
  95.0492 14383.8 462
  103.0542 20705.9 665
  105.0699 20147.5 647
  107.0492 3477.6 111
  109.0283 1967.7 63
  109.0648 2454.1 78
  110.0363 11500.2 369
  111.0444 1947.2 62
  118.0498 9629.9 309
  120.0569 5028.1 161
  121.0284 6950 223
  121.0647 4209.4 135
  122.0363 31093.4 999
  123.0445 1211.3 38
  125.0597 2522.6 81
  135.0805 5333.1 171
  148.0521 1978.9 63
//