MassBank Record: MSBNK-Eawag-EQ01132205
ACCESSION: MSBNK-Eawag-EQ01132205
RECORD_TITLE: 3,4,5-Trimethacarb; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-00dr-1900000000-9dc4ee54eda087f32807
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 1.25
58.0288 C2H4NO+ 1 58.0287 0.51
67.0542 C5H7+ 1 67.0542 0.33
77.0389 C6H5+ 1 77.0386 3.62
81.07 C6H9+ 1 81.0699 1.27
91.0543 C7H7+ 1 91.0542 0.38
93.0697 C7H9+ 1 93.0699 -1.97
95.0856 C7H11+ 1 95.0855 0.51
103.0541 C8H7+ 1 103.0542 -1.63
107.0491 C7H7O+ 1 107.0491 -0.42
109.1011 C8H13+ 1 109.1012 -0.35
119.0856 C9H11+ 1 119.0855 0.98
121.0649 C8H9O+ 1 121.0648 0.7
122.0726 C8H10O+ 1 122.0726 -0.1
135.0806 C9H11O+ 1 135.0804 1.23
137.096 C9H13O+ 1 137.0961 -0.35
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
55.0543 634158.2 15
58.0288 484394.6 11
67.0542 8092981.5 192
77.0389 858688.5 20
81.07 2332335.2 55
91.0543 2384957.8 56
93.0697 1500265 35
95.0856 1416084.4 33
103.0541 409283 9
107.0491 5865190 139
109.1011 14596789 347
119.0856 3564134.5 84
121.0649 4065965.2 96
122.0726 41917712 999
135.0806 1665685.2 39
137.096 41742164 994
//