ACCESSION: MSBNK-LCSB-LU107906
RECORD_TITLE: Terbucarb; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
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 10877
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10876
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 33474560.96875
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-0900000000-9413dfd778b8bf4c874a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.03
55.0542 C4H7+ 1 55.0542 -0.58
57.0698 C4H9+ 1 57.0699 -0.87
65.0383 C5H5+ 1 65.0386 -3.73
77.0382 C6H5+ 1 77.0386 -4.67
79.0541 C6H7+ 1 79.0542 -1.53
91.0542 C7H7+ 1 91.0542 -0.28
95.0491 C6H7O+ 1 95.0491 -0.74
104.0493 C7H6N+ 1 104.0495 -1.79
105.0335 C7H5O+ 1 105.0335 0.5
106.065 C7H8N+ 1 106.0651 -0.82
107.0728 C7H9N+ 1 107.073 -1.12
117.0696 C9H9+ 1 117.0699 -1.95
120.0806 C8H10N+ 1 120.0808 -1.33
121.0886 C8H11N+ 1 121.0886 0.16
122.0964 C8H12N+ 1 122.0964 -0.25
123.0675 C7H9NO+ 1 123.0679 -2.63
132.0442 C8H6NO+ 1 132.0444 -1.46
134.0599 C8H8NO+ 1 134.06 -1.17
150.0549 C8H8NO2+ 1 150.055 -0.13
151.0625 C8H9NO2+ 1 151.0628 -1.73
166.0861 C9H12NO2+ 1 166.0863 -0.63
178.0777 C14H10+ 1 178.0777 -0.03
191.085 C15H11+ 1 191.0855 -2.74
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
53.0386 36206.9 2
55.0542 54879.7 4
57.0698 26148.1 2
65.0383 77007.7 5
77.0382 22564.4 1
79.0541 402106.9 31
91.0542 46113.7 3
95.0491 82844.4 6
104.0493 58755.1 4
105.0335 16775.9 1
106.065 1278812.5 98
107.0728 514494.4 39
117.0696 12954.8 1
120.0806 68945.2 5
121.0886 67091.8 5
122.0964 34518.4 2
123.0675 47235 3
132.0442 42141.8 3
134.0599 8133491.5 629
150.0549 10679489 826
151.0625 12916016 999
166.0861 252899 19
178.0777 17114 1
191.085 22535.2 1
//
