ACCESSION: MSBNK-Eawag-EQ01132209
RECORD_TITLE: 3,4,5-Trimethacarb; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11322

CH$NAME: 3,4,5-Trimethacarb
CH$NAME: 3,4,5-Trimethylphenyl methylcarbamate
CH$NAME: (3,4,5-trimethylphenyl) N-methylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₅NO₂
CH$EXACT_MASS: 193.1103
CH$SMILES: CC1=CC(=CC(=C1C)C)OC(=O)NC
CH$IUPAC: InChI=1S/C11H15NO2/c1-7-5-10(14-11(13)12-4)6-8(2)9(7)3/h5-6H,1-4H3,(H,12,13)
CH$LINK: CAS 2686-99-9
CH$LINK: CHEBI 38894
CH$LINK: PUBCHEM CID:17592
CH$LINK: INCHIKEY AUQAUAIUNJIIEP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 16632

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-219
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.147 min

MS$FOCUSED_ION: BASE_PEAK 137.096
MS$FOCUSED_ION: PRECURSOR_M/Z 194.1176
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 3.11.0.1

PK$SPLASH: splash10-056r-9300000000-a5c953fed2546e4c924c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.05
  53.0386 C4H5+ 1 53.0386 -0.1
  55.0178 C3H3O+ 1 55.0178 -1.51
  55.0543 C4H7+ 1 55.0542 0.49
  58.0288 C2H4NO+ 1 58.0287 1.1
  65.0386 C5H5+ 1 65.0386 -0.28
  67.0542 C5H7+ 1 67.0542 -0.92
  77.0386 C6H5+ 1 77.0386 -0.05
  78.0464 C6H6+ 1 78.0464 -0.2
  79.0542 C6H7+ 1 79.0542 -0.05
  91.0543 C7H7+ 1 91.0542 0.8
  93.0701 C7H9+ 1 93.0699 2.29
  95.0491 C6H7O+ 1 95.0491 -0.77
  103.0543 C8H7+ 1 103.0542 0.66
  107.0492 C7H7O+ 1 107.0491 0.29
  121.0646 C8H9O+ 1 121.0648 -1.32
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  51.0229 7703452 521
  53.0386 3832791.8 259
  55.0178 1231376.2 83
  55.0543 486288.4 32
  58.0288 938986.9 63
  65.0386 3572294.5 241
  67.0542 638168.7 43
  77.0386 14768866 999
  78.0464 2845264.5 192
  79.0542 7408373 501
  91.0543 3794085.2 256
  93.0701 358576.3 24
  95.0491 5516458 373
  103.0543 2299610.5 155
  107.0492 13494862 912
  121.0646 2951259.5 199
//