ACCESSION: MSBNK-UFZ-UP000087
RECORD_TITLE: Methocarbamol; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 7.061 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 264.084
MS$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$SPLASH: splash10-014i-1900000000-eccedf83daf7fa20d976
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0333 C3H5O+ 1 57.0335 -2.82
  62.0235 CH4NO2+ 1 62.0237 -1.71
  65.0385 C5H5+ 1 65.0386 -1.29
  75.044 C3H7O2+ 1 75.0441 -0.37
  77.0385 C6H5+ 1 77.0386 -1.47
  79.0543 C6H7+ 1 79.0542 0.71
  91.0545 C7H7+ 1 91.0542 2.92
  93.0336 C6H5O+ 1 93.0335 1.14
  93.07 C7H9+ 1 93.0699 1.46
  95.0492 C6H7O+ 1 95.0491 0.8
  103.0544 C8H7+ 1 103.0542 1.35
  105.0699 C8H9+ 1 105.0699 0.57
  107.0492 C7H7O+ 1 107.0491 0.96
  110.0362 C6H6O2+ 1 110.0362 0
  118.0499 C4H8NO3+ 1 118.0499 0.52
  120.0572 C8H8O+ 1 120.057 1.56
  121.0286 C7H5O2+ 1 121.0284 1.23
  121.0648 C8H9O+ 1 121.0648 0.47
  122.0363 C7H6O2+ 1 122.0362 0.29
  123.0441 C7H7O2+ 1 123.0441 0.55
  125.0597 C7H9O2+ 1 125.0597 0.33
  131.0494 C9H7O+ 1 131.0491 2.16
  132.0566 C9H8O+ 1 132.057 -2.68
  135.0805 C9H11O+ 1 135.0804 0.26
  137.0598 C8H9O2+ 1 137.0597 0.53
  145.0643 C10H9O+ 1 145.0648 -3.57
  148.0521 C9H8O2+ 1 148.0519 1.23
  151.0755 C9H11O2+ 1 151.0754 0.7
  163.0755 C10H11O2+ 1 163.0754 0.67
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  57.0333 9749.6 81
  62.0235 12272.8 102
  65.0385 2695 22
  75.044 7718.1 64
  77.0385 2326.6 19
  79.0543 1397.7 11
  91.0545 2718.7 22
  93.0336 5099.6 42
  93.07 3135.3 26
  95.0492 12482.4 104
  103.0544 6481.7 54
  105.0699 12542.7 105
  107.0492 3994.8 33
  110.0362 6809.1 57
  118.0499 119091 999
  120.0572 1493.9 12
  121.0286 2830.4 23
  121.0648 10320.8 86
  122.0363 15607.5 130
  123.0441 10734.1 90
  125.0597 34386.6 288
  131.0494 1614.2 13
  132.0566 1988 16
  135.0805 29763.4 249
  137.0598 9410 78
  145.0643 1565.7 13
  148.0521 5970.2 50
  151.0755 11227.5 94
  163.0755 38836.1 325
//