ACCESSION: MSBNK-LCSB-LU069804
RECORD_TITLE: Carbutamide; LC-ESI-QFT; MS2; CE: 60; 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 698
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 7068
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7066
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Carbutamide
CH$NAME: 1-(4-aminophenyl)sulfonyl-3-butylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H17N3O3S
CH$EXACT_MASS: 271.0991
CH$SMILES: CCCCNC(=O)NS(=O)(=O)C1=CC=C(N)C=C1
CH$IUPAC: InChI=1S/C11H17N3O3S/c1-2-3-8-13-11(15)14-18(16,17)10-6-4-9(12)5-7-10/h4-7H,2-3,8,12H2,1H3,(H2,13,14,15)
CH$LINK: CAS
339-43-5
CH$LINK: CHEBI
135118
CH$LINK: KEGG
D02425
CH$LINK: PUBCHEM
CID:9564
CH$LINK: INCHIKEY
VDTNNGKXZGSZIP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
9189
AC$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 60
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$CHROMATOGRAPHY: RETENTION_TIME 13.516 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 272.1063
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6888914.8125
MS$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$SPLASH: splash10-0a4i-9700000000-abc2e6bfb9f5348be3a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.38
53.0386 C4H5+ 1 53.0386 1.08
54.0339 C3H4N+ 1 54.0338 1.34
55.0179 C3H3O+ 1 55.0178 1.15
57.0699 C4H9+ 1 57.0699 0.41
58.0652 C3H8N+ 1 58.0651 0.74
65.0386 C5H5+ 1 65.0386 0.1
67.0178 C4H3O+ 1 67.0178 -0.24
68.0495 C4H6N+ 1 68.0495 0.08
69.0336 C4H5O+ 1 69.0335 1.89
72.0808 C4H10N+ 1 72.0808 -0.25
74.0964 C4H12N+ 1 74.0964 -0.1
78.0338 C5H4N+ 1 78.0338 0.26
79.0179 C5H3O+ 1 79.0178 0.87
80.0495 C5H6N+ 1 80.0495 0.27
82.0287 C4H4NO+ 1 82.0287 -0.82
83.0489 C5H7O+ 2 83.0491 -2.36
92.0495 C6H6N+ 2 92.0495 0.4
93.0575 C6H7N+ 2 93.0573 1.65
96.0445 C5H6NO+ 1 96.0444 0.64
107.0604 C6H7N2+ 2 107.0604 0.69
108.0444 C6H6NO+ 1 108.0444 0.28
109.052 C6H7NO+ 1 109.0522 -2.07
110.0601 C6H8NO+ 1 110.06 0.41
117.1025 C5H13N2O+ 1 117.1022 2.09
120.0557 C6H6N3+ 3 120.0556 1.05
124.0758 C7H10NO+ 1 124.0757 0.8
156.0114 C6H6NO2S+ 1 156.0114 0.29
171.0804 C4H15N2O3S+ 3 171.0798 3.46
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
53.0023 7639.2 9
53.0386 6614.3 8
54.0339 6525.6 8
55.0179 10841.4 13
57.0699 164523.7 203
58.0652 4054.5 5
65.0386 172376.3 213
67.0178 2454.5 3
68.0495 143723.2 177
69.0336 9230.6 11
72.0808 5169.6 6
74.0964 255464.3 316
78.0338 21058.7 26
79.0179 24004.3 29
80.0495 28671.2 35
82.0287 4295.4 5
83.0489 2148.3 2
92.0495 543990.2 673
93.0575 11466.6 14
96.0445 18051.6 22
107.0604 24348.7 30
108.0444 807144.4 999
109.052 3158.5 3
110.0601 192266.6 237
117.1025 2139.3 2
120.0557 26146.4 32
124.0758 8480.4 10
156.0114 129309.8 160
171.0804 4596.2 5
//
