ACCESSION: MSBNK-UFZ-WANA048313D9F1PH
RECORD_TITLE: Methiocarb; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-00di-0900000000-b5d8456a49bdc41dcab1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0384 C6H5+ 1 77.0386 -1.67
  91.0541 C7H7+ 1 91.0542 -0.97
  93.0572 C6H7N+ 1 93.0573 -1.27
  93.0699 C7H9+ 1 93.0699 -0.15
  106.0651 C7H8N+ 1 106.0651 -0.12
  107.0489 C7H7O+ 1 107.0491 -1.85
  108.0808 C7H10N+ 1 108.0808 0.09
  121.0648 C8H9O+ 1 121.0648 -0.26
  122.0725 C8H10O+ 1 122.0726 -0.57
  123.0801 C8H11O+ 1 123.0804 -3.05
  144.0807 C10H10N+ 1 144.0808 -0.54
  153.0369 C8H9OS+ 1 153.0369 0.19
  154.0447 C8H10OS+ 1 154.0447 -0.02
  169.0681 C9H13OS+ 1 169.0682 -0.08
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  77.0384 2604.7 7
  91.0541 9911.6 29
  93.0572 1990.5 5
  93.0699 27015.5 80
  106.0651 2293.6 6
  107.0489 2024.6 6
  108.0808 12707.3 37
  121.0648 334123.5 999
  122.0725 87617.7 261
  123.0801 2843.8 8
  144.0807 3707.8 11
  153.0369 3435.8 10
  154.0447 4198.2 12
  169.0681 70948.9 212
//