ACCESSION: MSBNK-LCSB-LU069805
RECORD_TITLE: Carbutamide; LC-ESI-QFT; MS2; CE: 75; 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 7050
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7047
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 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$CHROMATOGRAPHY: RETENTION_TIME 13.516 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 7155449.75
MS$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$SPLASH: splash10-0aou-9400000000-dae7523748fed4ffab12
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.66
53.0387 C4H5+ 1 53.0386 1.44
54.0339 C3H4N+ 1 54.0338 0.7
55.0179 C3H3O+ 1 55.0178 1.08
57.0699 C4H9+ 1 57.0699 0.47
58.0651 C3H8N+ 1 58.0651 -0.38
65.0386 C5H5+ 1 65.0386 -0.14
68.0495 C4H6N+ 1 68.0495 -0.25
69.0335 C4H5O+ 1 69.0335 0.46
72.0808 C4H10N+ 1 72.0808 0.81
74.0964 C4H12N+ 1 74.0964 -0.41
78.0338 C5H4N+ 1 78.0338 -0.23
79.0178 C5H3O+ 1 79.0178 -0.97
80.0495 C5H6N+ 1 80.0495 -0.12
82.0288 C4H4NO+ 1 82.0287 0.86
92.0495 C6H6N+ 2 92.0495 0.32
93.0574 C6H7N+ 2 93.0573 1.15
95.0365 C5H5NO+ 1 95.0366 -0.35
96.0444 C5H6NO+ 1 96.0444 -0.32
107.0604 C6H7N2+ 2 107.0604 0.26
108.0444 C6H6NO+ 1 108.0444 0.14
109.0522 C6H7NO+ 1 109.0522 0.31
110.0601 C6H8NO+ 1 110.06 0.34
120.0558 C6H6N3+ 3 120.0556 1.37
124.076 C7H10NO+ 1 124.0757 2.16
128.0623 C10H8+ 2 128.0621 2.21
156.0115 C6H6NO2S+ 1 156.0114 1.07
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
53.0022 8422.1 10
53.0387 8853.1 11
54.0339 4421.6 5
55.0179 5580.2 7
57.0699 161617.5 206
58.0651 5119 6
65.0386 608241 775
68.0495 92933.2 118
69.0335 8010 10
72.0808 4472.8 5
74.0964 103413.6 131
78.0338 10295.7 13
79.0178 11679.2 14
80.0495 114936.9 146
82.0288 3523.4 4
92.0495 783584.6 999
93.0574 22532.8 28
95.0365 2480.4 3
96.0444 16419.7 20
107.0604 25981.1 33
108.0444 747351.5 952
109.0522 7153.6 9
110.0601 237781 303
120.0558 13142.6 16
124.076 5886.8 7
128.0623 4738.5 6
156.0115 21089.3 26
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