ACCESSION: MSBNK-Eawag-EQ01132208
RECORD_TITLE: 3,4,5-Trimethacarb; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-0a6r-9800000000-c080163f551c98556a58
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.35
  53.0387 C4H5+ 1 53.0386 1.63
  55.0178 C3H3O+ 1 55.0178 0.09
  55.0543 C4H7+ 1 55.0542 1.39
  58.0288 C2H4NO+ 1 58.0287 0.97
  65.0386 C5H5+ 1 65.0386 -0.16
  67.0542 C5H7+ 1 67.0542 -0.01
  77.0386 C6H5+ 1 77.0386 -0.14
  78.0463 C6H6+ 1 78.0464 -0.68
  79.0542 C6H7+ 1 79.0542 0.24
  81.0698 C6H9+ 1 81.0699 -1.55
  91.0542 C7H7+ 1 91.0542 -0.21
  93.0702 C7H9+ 1 93.0699 3.44
  95.0491 C6H7O+ 1 95.0491 -0.85
  103.0543 C8H7+ 1 103.0542 1.11
  104.0623 C8H8+ 1 104.0621 2.16
  107.0491 C7H7O+ 1 107.0491 -0.14
  121.0648 C8H9O+ 1 121.0648 0.07
  122.0726 C8H10O+ 1 122.0726 -0.17
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  51.0229 3503262.2 102
  53.0387 3105939.2 91
  55.0178 959620.6 28
  55.0543 1020117.5 29
  58.0288 1680184.5 49
  65.0386 2760276.8 81
  67.0542 1855230.6 54
  77.0386 13134753 386
  78.0463 3276764.2 96
  79.0542 10693853 314
  81.0698 635843.1 18
  91.0542 5143575 151
  93.0702 1004835.8 29
  95.0491 3079420.2 90
  103.0543 2682196 78
  104.0623 1039333.5 30
  107.0491 33986792 999
  121.0648 7902095.5 232
  122.0726 2582855.5 75
//