ACCESSION: MSBNK-UFZ-UP000062
RECORD_TITLE: Methocarbamol; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-014i-2900000000-e7117e52a78e26180d8d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0333 C3H5O+ 1 57.0335 -2.7
  62.0236 CH4NO2+ 1 62.0237 -1.28
  65.0385 C5H5+ 1 65.0386 -1.83
  75.0441 C3H7O2+ 1 75.0441 0.15
  77.0387 C6H5+ 1 77.0386 1.69
  79.0543 C6H7+ 1 79.0542 0.77
  91.0542 C7H7+ 1 91.0542 -0.3
  93.0335 C6H5O+ 1 93.0335 0.43
  93.0699 C7H9+ 1 93.0699 0.1
  95.0492 C6H7O+ 1 95.0491 0.75
  103.0543 C8H7+ 1 103.0542 0.5
  105.0699 C8H9+ 1 105.0699 0.22
  107.0491 C7H7O+ 1 107.0491 -0.75
  110.0363 C6H6O2+ 1 110.0362 0.22
  118.0499 C4H8NO3+ 1 118.0499 0.18
  120.057 C8H8O+ 1 120.057 0
  121.0285 C7H5O2+ 1 121.0284 1.1
  121.0649 C8H9O+ 1 121.0648 0.52
  122.0362 C7H6O2+ 1 122.0362 -0.02
  123.0442 C7H7O2+ 1 123.0441 1.06
  124.0519 C7H8O2+ 1 124.0519 0.12
  125.0597 C7H9O2+ 1 125.0597 -0.27
  132.0572 C9H8O+ 1 132.057 1.75
  135.0804 C9H11O+ 1 135.0804 -0.1
  137.0597 C8H9O2+ 1 137.0597 0.13
  145.0647 C10H9O+ 1 145.0648 -0.81
  148.0517 C9H8O2+ 1 148.0519 -0.9
  151.0754 C9H11O2+ 1 151.0754 0.34
  163.0754 C10H11O2+ 1 163.0754 0.18
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  57.0333 7422 85
  62.0236 10693.3 122
  65.0385 3950.4 45
  75.0441 6452 74
  77.0387 2470.1 28
  79.0543 2173.6 24
  91.0542 2284.6 26
  93.0335 5894.8 67
  93.0699 3363.9 38
  95.0492 15659.5 179
  103.0543 6824.2 78
  105.0699 15761.8 181
  107.0491 4968 57
  110.0363 7610.8 87
  118.0499 86970.2 999
  120.057 2592.7 29
  121.0285 2726.5 31
  121.0649 9561.9 109
  122.0362 17234.5 197
  123.0442 8185.8 94
  124.0519 1874.5 21
  125.0597 27205.5 312
  132.0572 1260.9 14
  135.0804 29414.7 337
  137.0597 6119 70
  145.0647 2003.3 23
  148.0517 5568.1 63
  151.0754 7416.7 85
  163.0754 21771.4 250
//