ACCESSION: MSBNK-LCSB-LU047106
RECORD_TITLE: Karbutilate; 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 471
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7846
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7844
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Karbutilate
CH$NAME: [3-(dimethylcarbamoylamino)phenyl] N-tert-butylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H21N3O3
CH$EXACT_MASS: 279.1583
CH$SMILES: CN(C)C(=O)NC1=CC=CC(OC(=O)NC(C)(C)C)=C1
CH$IUPAC: InChI=1S/C14H21N3O3/c1-14(2,3)16-13(19)20-11-8-6-7-10(9-11)15-12(18)17(4)5/h6-9H,1-5H3,(H,15,18)(H,16,19)
CH$LINK: CAS
4849-32-5
CH$LINK: PUBCHEM
CID:312440
CH$LINK: INCHIKEY
OWNAXTAAAQTBSP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
276300
AC$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$CHROMATOGRAPHY: RETENTION_TIME 15.141 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 280.1656
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6283820.3125
MS$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$SPLASH: splash10-00di-9000000000-97674c622a524e57d656
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0131 C2H2NO+ 1 56.0131 0.72
57.0699 C4H9+ 1 57.0699 0.61
65.0386 C5H5+ 1 65.0386 0.45
70.0652 C4H8N+ 1 70.0651 0.45
72.0444 C3H6NO+ 1 72.0444 0.19
80.0495 C5H6N+ 1 80.0495 0.17
88.0758 C4H10NO+ 1 88.0757 1.41
108.0444 C6H6NO+ 1 108.0444 0.21
111.0442 C6H7O2+ 2 111.0441 0.91
115.0545 C9H7+ 1 115.0542 2.11
117.07 C9H9+ 1 117.0699 0.9
118.0779 C9H10+ 1 118.0777 1.51
121.0395 C6H5N2O+ 1 121.0396 -0.96
136.0396 C7H6NO2+ 1 136.0393 1.84
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
56.0131 11316.9 14
57.0699 3888 5
65.0386 30558 39
70.0652 4272.3 5
72.0444 771994.8 999
80.0495 7053.8 9
88.0758 3607.7 4
108.0444 22839.8 29
111.0442 21418.4 27
115.0545 5506.4 7
117.07 12611.4 16
118.0779 3718.1 4
121.0395 9015.5 11
136.0396 8875.4 11
//
