ACCESSION: MSBNK-UFZ-UP000091
RECORD_TITLE: Methocarbamol; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65 % (nominal)
AC$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$SPLASH: splash10-0mvj-4900000000-2ba1154f148e11f61e4b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0332 C3H5O+ 1 57.0335 -4.36
  62.0235 CH4NO2+ 1 62.0237 -3.24
  65.0384 C5H5+ 1 65.0386 -2.81
  75.044 C3H7O2+ 1 75.0441 -0.98
  77.0386 C6H5+ 1 77.0386 0.02
  79.0542 C6H7+ 1 79.0542 0.04
  91.0542 C7H7+ 1 91.0542 -0.44
  93.0335 C6H5O+ 1 93.0335 0.49
  93.0699 C7H9+ 1 93.0699 -0.26
  95.0491 C6H7O+ 1 95.0491 -0.4
  103.0542 C8H7+ 1 103.0542 -0.65
  105.0698 C8H9+ 1 105.0699 -0.45
  107.0491 C7H7O+ 1 107.0491 -0.4
  110.0362 C6H6O2+ 1 110.0362 -0.56
  118.0498 C4H8NO3+ 1 118.0499 -0.45
  120.057 C8H8O+ 1 120.057 0.35
  121.0284 C7H5O2+ 1 121.0284 0.29
  121.0646 C8H9O+ 1 121.0648 -1.23
  122.0361 C7H6O2+ 1 122.0362 -0.71
  123.0437 C7H7O2+ 1 123.0441 -2.61
  124.0516 C7H8O2+ 1 124.0519 -2.08
  125.0597 C7H9O2+ 1 125.0597 -0.28
  132.057 C9H8O+ 1 132.057 0.32
  135.0804 C9H11O+ 1 135.0804 -0.42
  137.0597 C8H9O2+ 1 137.0597 0.31
  148.0519 C9H8O2+ 1 148.0519 0.2
  163.0753 C10H11O2+ 1 163.0754 -0.55
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  57.0332 6393.6 222
  62.0235 9450 328
  65.0384 6785.6 236
  75.044 3876.8 134
  77.0386 7882.3 274
  79.0542 7904.2 274
  91.0542 5686 197
  93.0335 8271.6 287
  93.0699 3706.8 128
  95.0491 17842.7 620
  103.0542 15171.6 527
  105.0698 24028.9 835
  107.0491 4217.2 146
  110.0362 11413.2 397
  118.0498 27275.2 948
  120.057 3063.4 106
  121.0284 3678.2 127
  121.0646 6084.5 211
  122.0361 28718.9 999
  123.0437 2801.6 97
  124.0516 2142.3 74
  125.0597 7718 268
  132.057 2090 72
  135.0804 14014 487
  137.0597 3068.3 106
  148.0519 4748.6 165
  163.0753 4182.8 145
//