ACCESSION: MSBNK-UFZ-WANA0483155BE0PH
RECORD_TITLE: Methiocarb; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: Methiocarb
CH$NAME: (3,5-dimethyl-4-methylsulfanylphenyl) N-methylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H15NO2S
CH$EXACT_MASS: 225.08234972
CH$SMILES: CNC(=O)OC1=CC(C)=C(SC)C(C)=C1
CH$IUPAC: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)
CH$LINK: CAS
716-16-5
CH$LINK: CHEBI
38508
CH$LINK: KEGG
C18651
CH$LINK: PUBCHEM
CID:16248
CH$LINK: INCHIKEY
YFBPRJGDJKVWAH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
15417
CH$LINK: COMPTOX
DTXSID3032626
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.950 min
MS$FOCUSED_ION: BASE_PEAK 226.0903
MS$FOCUSED_ION: PRECURSOR_M/Z 226.0896
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 18729534
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-00di-1900000000-029e6332964b626a01bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0387 C6H5+ 1 77.0386 1.2
79.0542 C6H7+ 1 79.0542 -0.51
80.0498 C5H6N+ 1 80.0495 3.46
82.0652 C5H8N+ 1 82.0651 0.53
91.0544 C7H7+ 1 91.0542 1.96
92.0497 C6H6N+ 1 92.0495 2.04
93.0575 C6H7N+ 1 93.0573 1.85
93.0701 C7H9+ 1 93.0699 1.98
106.0654 C7H8N+ 1 106.0651 2.47
107.0493 C7H7O+ 1 107.0491 1.58
108.081 C7H10N+ 1 108.0808 2.07
116.0497 C8H6N+ 1 116.0495 1.65
117.0574 C8H7N+ 1 117.0573 0.92
118.0653 C8H8N+ 1 118.0651 1.63
121.065 C8H9O+ 1 121.0648 1.89
122.0728 C8H10O+ 1 122.0726 1.49
123.0806 C8H11O+ 1 123.0804 1.54
144.081 C10H10N+ 1 144.0808 1.9
153.0372 C8H9OS+ 1 153.0369 1.98
154.0449 C8H10OS+ 1 154.0447 1.07
169.0685 C9H13OS+ 1 169.0682 1.81
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
77.0387 11624.6 32
79.0542 1667.8 4
80.0498 1631 4
82.0652 2053.2 5
91.0544 27716 78
92.0497 5044.5 14
93.0575 13797.2 39
93.0701 55267.8 156
106.0654 12039.7 34
107.0493 6603 18
108.081 46061.9 130
116.0497 2718.7 7
117.0574 1574.5 4
118.0653 5240.2 14
121.065 352381.7 999
122.0728 142141.1 402
123.0806 2910.8 8
144.081 15918.1 45
153.0372 3934.6 11
154.0449 7518.5 21
169.0685 19639.1 55
//
