ACCESSION: MSBNK-UFZ-UP000160
RECORD_TITLE: Methocarbamol; LC-ESI-ITFT; MS2; CE: 100%; 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 100 % (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$CHROMATOGRAPHY: RETENTION_TIME 7.015 min
AC$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: splash10-00b9-9800000000-6cc822925eab3b6ef5fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
62.0235 CH4NO2+ 1 62.0237 -2.1
65.0385 C5H5+ 1 65.0386 -1.11
77.0386 C6H5+ 1 77.0386 0.3
79.0543 C6H7+ 1 79.0542 1.03
91.0543 C7H7+ 1 91.0542 0.84
92.0256 C6H4O+ 1 92.0257 -0.89
93.0333 C6H5O+ 1 93.0335 -1.54
95.0492 C6H7O+ 1 95.0491 0.41
103.0542 C8H7+ 1 103.0542 -0.28
105.0699 C8H9+ 1 105.0699 -0.17
109.0281 C6H5O2+ 1 109.0284 -2.95
110.0363 C6H6O2+ 1 110.0362 0.63
118.0497 C4H8NO3+ 1 118.0499 -1.56
120.057 C8H8O+ 1 120.057 0.03
121.0284 C7H5O2+ 1 121.0284 -0.33
122.0362 C7H6O2+ 1 122.0362 0.07
135.0801 C9H11O+ 1 135.0804 -2.48
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
62.0235 4015.5 150
65.0385 10387.5 390
77.0386 26580.5 999
79.0543 11810.9 443
91.0543 11938 448
92.0256 1682 63
93.0333 2036.7 76
95.0492 12811.4 481
103.0542 15267.9 573
105.0699 7070.3 265
109.0281 2347.4 88
110.0363 11589.8 435
118.0497 1081.6 40
120.057 3020.4 113
121.0284 12700 477
122.0362 23961.4 900
135.0801 1244 46
//