ACCESSION: MSBNK-LCSB-LU107905
RECORD_TITLE: Terbucarb; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1079
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10902
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10901
CH$NAME: Terbucarb
CH$NAME: (2,6-ditert-butyl-4-methylphenyl) N-methylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H27NO2
CH$EXACT_MASS: 277.2042
CH$SMILES: CNC(=O)OC1=C(C=C(C)C=C1C(C)(C)C)C(C)(C)C
CH$IUPAC: InChI=1S/C17H27NO2/c1-11-9-12(16(2,3)4)14(20-15(19)18-8)13(10-11)17(5,6)7/h9-10H,1-8H3,(H,18,19)
CH$LINK: CAS
1918-11-2
CH$LINK: CHEBI
82250
CH$LINK: PUBCHEM
CID:15967
CH$LINK: INCHIKEY
PNRAZZZISDRWMV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
15172
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 20.802 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 278.2115
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 65422334.20312
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0udi-0900000000-7893a4082e996ad2096c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.02
57.0699 C4H9+ 1 57.0699 -0.47
65.0386 C5H5+ 1 65.0386 0.37
79.0542 C6H7+ 1 79.0542 -0.57
91.0542 C7H7+ 1 91.0542 -0.7
106.0651 C7H8N+ 1 106.0651 -0.03
107.0729 C7H9N+ 1 107.073 -0.34
120.0807 C8H10N+ 1 120.0808 -0.69
121.0886 C8H11N+ 1 121.0886 0.29
122.0964 C8H12N+ 1 122.0964 0.19
134.06 C8H8NO+ 1 134.06 -0.37
148.0756 C9H10NO+ 1 148.0757 -0.33
150.0551 C8H8NO2+ 1 150.055 1.19
151.0627 C8H9NO2+ 1 151.0628 -0.72
166.0862 C9H12NO2+ 1 166.0863 -0.36
191.0856 C15H11+ 1 191.0855 0.61
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
55.0542 61517.4 2
57.0699 34749 1
65.0386 28209.7 1
79.0542 81699.3 2
91.0542 29613.8 1
106.0651 684516.6 25
107.0729 979071.1 35
120.0807 60810.2 2
121.0886 112490.7 4
122.0964 139299.8 5
134.06 4820005.5 176
148.0756 42633.5 1
150.0551 6397930 234
151.0627 27208074 999
166.0862 2008151 73
191.0856 35996.1 1
//
