ACCESSION: MSBNK-Eawag-EQ01132204
RECORD_TITLE: 3,4,5-Trimethacarb; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-000i-0900000000-40d82608184734e3d5d0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.35
  81.07 C6H9+ 1 81.0699 2.02
  91.0544 C7H7+ 1 91.0542 1.55
  93.0697 C7H9+ 1 93.0699 -1.48
  95.0852 C7H11+ 1 95.0855 -2.94
  107.0493 C7H7O+ 1 107.0491 1.71
  109.1012 C8H13+ 1 109.1012 -0.07
  119.0857 C9H11+ 1 119.0855 1.69
  121.0649 C8H9O+ 1 121.0648 0.57
  122.0727 C8H10O+ 1 122.0726 0.46
  135.0803 C9H11O+ 1 135.0804 -1.26
  137.0961 C9H13O+ 1 137.0961 -0.12
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  67.0542 4395579.5 41
  81.07 1316496 12
  91.0544 893997.5 8
  93.0697 579292.9 5
  95.0852 1612921.6 15
  107.0493 892604.8 8
  109.1012 17087344 162
  119.0857 4179211.2 39
  121.0649 2039304.2 19
  122.0727 21936218 208
  135.0803 923984.6 8
  137.0961 104947472 999
//