ACCESSION: MSBNK-UFZ-UP000064
RECORD_TITLE: Methocarbamol; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 7.108 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$SPLASH: splash10-06di-3900000000-33608dc96945a677465e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0334 C3H5O+ 1 57.0335 -2.09
  62.0236 CH4NO2+ 1 62.0237 -0.54
  65.0385 C5H5+ 1 65.0386 -1.01
  75.0441 C3H7O2+ 1 75.0441 0.15
  77.0386 C6H5+ 1 77.0386 0.5
  79.0543 C6H7+ 1 79.0542 0.96
  91.0543 C7H7+ 1 91.0542 0.29
  93.0336 C6H5O+ 1 93.0335 1.09
  93.0699 C7H9+ 1 93.0699 0.51
  95.0492 C6H7O+ 1 95.0491 0.59
  103.0543 C8H7+ 1 103.0542 0.95
  105.0699 C8H9+ 1 105.0699 0.66
  107.0492 C7H7O+ 1 107.0491 0.25
  110.0363 C6H6O2+ 1 110.0362 0.85
  118.05 C4H8NO3+ 1 118.0499 0.83
  120.0568 C8H8O+ 1 120.057 -1.33
  121.0285 C7H5O2+ 1 121.0284 0.85
  121.0648 C8H9O+ 1 121.0648 0.46
  122.0363 C7H6O2+ 1 122.0362 0.48
  123.044 C7H7O2+ 1 123.0441 -0.3
  124.0523 C7H8O2+ 1 124.0519 3.62
  125.0598 C7H9O2+ 1 125.0597 0.46
  132.057 C9H8O+ 1 132.057 0.36
  135.0805 C9H11O+ 1 135.0804 0.35
  137.0596 C8H9O2+ 1 137.0597 -0.42
  145.0645 C10H9O+ 1 145.0648 -1.76
  148.0521 C9H8O2+ 1 148.0519 1.78
  151.0754 C9H11O2+ 1 151.0754 0.34
  163.0755 C10H11O2+ 1 163.0754 0.74
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  57.0334 7040.7 131
  62.0236 12958 242
  65.0385 8723.7 163
  75.0441 5586.2 104
  77.0386 7386.9 138
  79.0543 6138.8 114
  91.0543 6622.6 123
  93.0336 9976.1 186
  93.0699 4943.2 92
  95.0492 21546.2 402
  103.0543 14197.2 265
  105.0699 27864.9 520
  107.0492 7989.5 149
  110.0363 8916.9 166
  118.05 53464.4 999
  120.0568 3467.3 64
  121.0285 4187.4 78
  121.0648 8667.2 161
  122.0363 28358.2 529
  123.044 5425.7 101
  124.0523 1094.8 20
  125.0598 15958.5 298
  132.057 2563.2 47
  135.0805 22099.9 412
  137.0596 4274.3 79
  145.0645 1942.6 36
  148.0521 6026.6 112
  151.0754 2840 53
  163.0755 9047.2 169
//