ACCESSION: MSBNK-Eawag-EQ01132206
RECORD_TITLE: 3,4,5-Trimethacarb; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-00di-2900000000-8f83b0453c31d590f28a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.45
55.0542 C4H7+ 1 55.0542 -0.62
58.0286 C2H4NO+ 1 58.0287 -1.73
67.0542 C5H7+ 1 67.0542 -0.24
77.0385 C6H5+ 1 77.0386 -0.44
79.0542 C6H7+ 1 79.0542 -0.53
81.0699 C6H9+ 1 81.0699 -0.24
91.0542 C7H7+ 1 91.0542 -0.21
93.0699 C7H9+ 1 93.0699 0.41
94.0778 C7H10+ 1 94.0777 0.9
95.049 C6H7O+ 1 95.0491 -1.17
95.0855 C7H11+ 1 95.0855 -0.78
103.0544 C8H7+ 1 103.0542 1.26
104.0619 C8H8+ 1 104.0621 -1.8
107.0492 C7H7O+ 1 107.0491 0.22
109.1012 C8H13+ 1 109.1012 -0.21
117.0696 C9H9+ 1 117.0699 -2.17
119.0855 C9H11+ 1 119.0855 -0.36
121.0648 C8H9O+ 1 121.0648 -0.06
122.0726 C8H10O+ 1 122.0726 -0.17
135.0804 C9H11O+ 1 135.0804 -0.47
137.096 C9H13O+ 1 137.0961 -0.9
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
53.0386 404680.2 9
55.0542 998315.2 24
58.0286 827479.3 19
67.0542 9187185 221
77.0385 2216109 53
79.0542 1921696.6 46
81.0699 2742458.8 66
91.0542 4146442.2 100
93.0699 1436963.2 34
94.0778 734923.1 17
95.049 735565.2 17
95.0855 909135.2 21
103.0544 910561.1 21
104.0619 643280.8 15
107.0492 14517827 350
109.1012 7506157 181
117.0696 535961.6 12
119.0855 3075266 74
121.0648 4863870.5 117
122.0726 41384772 999
135.0804 1615892.5 39
137.096 12341277 297
//
