ACCESSION: MSBNK-LCSB-LU046506
RECORD_TITLE: Methabenzthiazuron; 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 465
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 8557
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8555
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Methabenzthiazuron
CH$NAME: 1-(1,3-benzothiazol-2-yl)-1,3-dimethylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H11N3OS
CH$EXACT_MASS: 221.0623
CH$SMILES: CNC(=O)N(C)C1=NC2=C(S1)C=CC=C2
CH$IUPAC: InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14)
CH$LINK: CAS
18691-97-9
CH$LINK: CHEBI
6803
CH$LINK: KEGG
C10909
CH$LINK: PUBCHEM
CID:29216
CH$LINK: INCHIKEY
RRVIAQKBTUQODI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
27173
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.489 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 222.0696
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3435635.75
MS$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$SPLASH: splash10-0udi-1900000000-f8dd63b00b54fab81c6d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0287 C2H4NO+ 1 58.0287 -0.04
65.0386 C5H5+ 1 65.0386 -0.14
71.0602 C3H7N2+ 1 71.0604 -2.22
80.0494 C5H6N+ 1 80.0495 -0.4
92.0495 C6H6N+ 1 92.0495 0.15
94.0651 C6H8N+ 1 94.0651 0.11
96.0028 C5H4S+ 1 96.0028 -0.13
97.0106 C5H5S+ 1 97.0106 -0.27
106.0653 C7H8N+ 1 106.0651 1.49
109.0107 C6H5S+ 1 109.0106 0.33
111.0263 C6H7S+ 1 111.0263 0.12
118.0525 C7H6N2+ 1 118.0525 -0.51
123.0137 C6H5NS+ 1 123.0137 0.14
124.0216 C6H6NS+ 1 124.0215 0.36
131.0605 C8H7N2+ 1 131.0604 1.22
132.0682 C8H8N2+ 1 132.0682 -0.27
136.0216 C7H6NS+ 1 136.0215 0.47
138.0371 C7H8NS+ 1 138.0372 -0.71
149.017 C7H5N2S+ 1 149.0168 1.18
150.0246 C7H6N2S+ 1 150.0246 0.18
163.0325 C8H7N2S+ 1 163.0324 0.22
164.0397 C8H8N2S+ 1 164.0403 -3.3
165.0482 C8H9N2S+ 1 165.0481 0.35
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
58.0287 51592.8 26
65.0386 49001.1 25
71.0602 3224.5 1
80.0494 176423.3 91
92.0495 168818.1 87
94.0651 4097.5 2
96.0028 49623.3 25
97.0106 17530.4 9
106.0653 2406.5 1
109.0107 147365.1 76
111.0263 8063.7 4
118.0525 19900.9 10
123.0137 281827 146
124.0216 484775.3 251
131.0605 9144.7 4
132.0682 35951 18
136.0216 21340.8 11
138.0371 2977 1
149.017 4118.6 2
150.0246 1922910.2 999
163.0325 17990.6 9
164.0397 2158.3 1
165.0482 525891.6 273
//
