ACCESSION: MSBNK-Eawag-EQ01132207
RECORD_TITLE: 3,4,5-Trimethacarb; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-0ab9-4900000000-4da0852ddcf526597a13
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 0.33
53.0386 C4H5+ 1 53.0386 0.55
55.0178 C3H3O+ 1 55.0178 -0.26
55.0543 C4H7+ 1 55.0542 1.81
58.0287 C2H4NO+ 1 58.0287 -0.22
65.0385 C5H5+ 1 65.0386 -1.22
67.0542 C5H7+ 1 67.0542 -0.12
77.0386 C6H5+ 1 77.0386 -0.05
78.0464 C6H6+ 1 78.0464 0
79.0542 C6H7+ 1 79.0542 -0.34
81.0699 C6H9+ 1 81.0699 -0.05
91.0542 C7H7+ 1 91.0542 0.04
93.0698 C7H9+ 1 93.0699 -0.66
94.0776 C7H10+ 1 94.0777 -1.29
95.049 C6H7O+ 1 95.0491 -1.97
103.0539 C8H7+ 1 103.0542 -2.74
104.062 C8H8+ 1 104.0621 -0.78
107.0491 C7H7O+ 1 107.0491 -0.07
109.101 C8H13+ 1 109.1012 -1.19
119.0852 C9H11+ 1 119.0855 -2.6
121.0648 C8H9O+ 1 121.0648 -0.18
122.0726 C8H10O+ 1 122.0726 0.21
135.0803 C9H11O+ 1 135.0804 -1.26
137.0961 C9H13O+ 1 137.0961 -0.12
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
51.0229 934970.5 25
53.0386 1388857.9 37
55.0178 427360.4 11
55.0543 1309631.8 35
58.0287 927070.5 25
65.0385 1178594.2 32
67.0542 4392843.5 119
77.0386 6703104 182
78.0464 1566936.6 42
79.0542 6248644 170
81.0699 1185652.8 32
91.0542 6290104 171
93.0698 1303774.6 35
94.0776 1007985.7 27
95.049 1480516.9 40
103.0539 1871327.4 50
104.062 1868924.8 50
107.0491 36688268 999
109.101 1143383.8 31
119.0852 646616.1 17
121.0648 6788568 184
122.0726 15276641 415
135.0803 802361.9 21
137.0961 619347.4 16
//
