ACCESSION: MSBNK-UFZ-UP000113
RECORD_TITLE: Methocarbamol; LC-ESI-ITFT; MS2; CE: 70%; 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 70 % (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$CHROMATOGRAPHY: RETENTION_TIME 7.070 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 264.0841
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: splash10-0l91-5900000000-f9c28ead185ed2886667
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0333 C3H5O+ 1 57.0335 -2.51
62.0236 CH4NO2+ 1 62.0237 -1.29
65.0385 C5H5+ 1 65.0386 -0.53
75.0441 C3H7O2+ 1 75.0441 1.02
77.0386 C6H5+ 1 77.0386 0.59
79.0543 C6H7+ 1 79.0542 1.05
91.0543 C7H7+ 1 91.0542 0.44
93.0336 C6H5O+ 1 93.0335 0.79
93.0699 C7H9+ 1 93.0699 0.69
95.0492 C6H7O+ 1 95.0491 0.8
103.0543 C8H7+ 1 103.0542 0.4
105.0699 C8H9+ 1 105.0699 0.58
107.0492 C7H7O+ 1 107.0491 0.82
109.0645 C7H9O+ 1 109.0648 -2.83
110.0363 C6H6O2+ 1 110.0362 0.93
111.044 C6H7O2+ 1 111.0441 -0.74
118.0499 C4H8NO3+ 1 118.0499 0.59
120.057 C8H8O+ 1 120.057 0.11
121.0284 C7H5O2+ 1 121.0284 0.02
121.065 C8H9O+ 1 121.0648 1.71
122.0363 C7H6O2+ 1 122.0362 0.33
123.044 C7H7O2+ 1 123.0441 -0.22
125.0597 C7H9O2+ 1 125.0597 -0.2
132.0565 C9H8O+ 1 132.057 -3.88
135.0805 C9H11O+ 1 135.0804 0.63
137.0598 C8H9O2+ 1 137.0597 1
148.0519 C9H8O2+ 1 148.0519 0.11
151.0749 C9H11O2+ 1 151.0754 -3.05
163.0751 C10H11O2+ 1 163.0754 -1.82
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
57.0333 6219.1 168
62.0236 10108.2 274
65.0385 9454 256
75.0441 4424.8 120
77.0386 15269.1 414
79.0543 11419.1 310
91.0543 8150.7 221
93.0336 11687 317
93.0699 4619.2 125
95.0492 20446.5 555
103.0543 18646.3 506
105.0699 27879.5 757
107.0492 4348.8 118
109.0645 1657.6 45
110.0363 11634.8 316
111.044 2348.4 63
118.0499 26082.6 708
120.057 4335.4 117
121.0284 4813.7 130
121.065 6202.9 168
122.0363 36770.2 999
123.044 3331.3 90
125.0597 8202.5 222
132.0565 1672.2 45
135.0805 13469.2 365
137.0598 2857.8 77
148.0519 3792.2 103
151.0749 1020.4 27
163.0751 3707.6 100
//