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MassBank Record: MSBNK-UFZ-UP000089

Methocarbamol; LC-ESI-ITFT; MS2; CE: 55%; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-UFZ-UP000089
RECORD_TITLE: Methocarbamol; LC-ESI-ITFT; MS2; CE: 55%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 % (nominal)
AC$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$SPLASH: splash10-01b9-2900000000-19d822450804281046b7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0332 C3H5O+ 1 57.0335 -4.29
  62.0235 CH4NO2+ 1 62.0237 -2.69
  65.0384 C5H5+ 1 65.0386 -2.23
  75.044 C3H7O2+ 1 75.0441 -0.27
  77.0385 C6H5+ 1 77.0386 -0.48
  79.0543 C6H7+ 1 79.0542 0.62
  91.0542 C7H7+ 1 91.0542 -0.02
  93.0335 C6H5O+ 1 93.0335 -0.09
  93.0699 C7H9+ 1 93.0699 0.23
  95.0491 C6H7O+ 1 95.0491 -0.64
  103.0542 C8H7+ 1 103.0542 -0.35
  105.0699 C8H9+ 1 105.0699 0.06
  107.0492 C7H7O+ 1 107.0491 0.96
  110.0361 C6H6O2+ 1 110.0362 -0.97
  118.0498 C4H8NO3+ 1 118.0499 -0.26
  120.0572 C8H8O+ 1 120.057 1.94
  121.0283 C7H5O2+ 1 121.0284 -0.72
  121.0648 C8H9O+ 1 121.0648 -0.23
  122.0362 C7H6O2+ 1 122.0362 -0.58
  123.044 C7H7O2+ 1 123.0441 -0.13
  124.0518 C7H8O2+ 1 124.0519 -0.73
  125.0596 C7H9O2+ 1 125.0597 -0.46
  131.0489 C9H7O+ 1 131.0491 -1.92
  132.057 C9H8O+ 1 132.057 -0.03
  135.0804 C9H11O+ 1 135.0804 -0.3
  137.0596 C8H9O2+ 1 137.0597 -0.69
  145.0646 C10H9O+ 1 145.0648 -1.25
  148.0518 C9H8O2+ 1 148.0519 -0.21
  151.0752 C9H11O2+ 1 151.0754 -0.81
  163.0753 C10H11O2+ 1 163.0754 -0.18
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  57.0332 7529.9 135
  62.0235 8941.1 160
  65.0384 4759 85
  75.044 4447.7 79
  77.0385 4203.5 75
  79.0543 3644.4 65
  91.0542 4167.5 74
  93.0335 7700.2 138
  93.0699 3348 60
  95.0491 15100.4 271
  103.0542 10154.3 182
  105.0699 19243.3 345
  107.0492 4102.6 73
  110.0361 8065.5 144
  118.0498 55631.5 999
  120.0572 2599.3 46
  121.0283 2133.6 38
  121.0648 8570 153
  122.0362 19679.4 353
  123.044 7122.6 127
  124.0518 1726.2 30
  125.0596 18391.1 330
  131.0489 1611.9 28
  132.057 2342.8 42
  135.0804 22621.9 406
  137.0596 5598.2 100
  145.0646 1260 22
  148.0518 5668.4 101
  151.0752 3125 56
  163.0753 12803.2 229
//

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