ACCESSION: MSBNK-LCSB-LU089401
RECORD_TITLE: Acetohexamide; LC-ESI-QFT; MS2; CE: 15; 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 894
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 8471
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8468
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Acetohexamide
CH$NAME: 1-(4-acetylphenyl)sulfonyl-3-cyclohexylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H20N2O4S
CH$EXACT_MASS: 324.1144
CH$SMILES: CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
CH$IUPAC: InChI=1S/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)
CH$LINK: CAS
968-81-0
CH$LINK: CHEBI
28052
CH$LINK: KEGG
D00219
CH$LINK: PUBCHEM
CID:1989
CH$LINK: INCHIKEY
VGZSUPCWNCWDAN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
1912
AC$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 15
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$CHROMATOGRAPHY: RETENTION_TIME 16.086 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 325.1217
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1680692.96875
MS$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$SPLASH: splash10-0006-0190000000-0de6627f4f1c796125d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
83.0855 C6H11+ 1 83.0855 0.14
100.1121 C6H14N+ 2 100.1121 0.08
119.0497 C8H7O+ 2 119.0491 4.57
125.0598 C7H9O2+ 1 125.0597 0.74
147.0804 C10H11O+ 2 147.0804 -0.27
163.0753 C10H11O2+ 2 163.0754 -0.05
165.0908 C10H13O2+ 2 165.091 -1.5
171.0805 C12H11O+ 2 171.0804 0.54
183.0112 C8H7O3S+ 3 183.011 0.96
185.0963 C13H13O+ 2 185.0961 1.14
197.0966 C14H13O+ 3 197.0961 2.71
200.0378 C8H10NO3S+ 3 200.0376 0.87
221.096 C8H17N2O3S+ 1 221.0954 2.67
223.1117 C8H19N2O3S+ 1 223.1111 2.64
237.1281 C9H21N2O3S+ 2 237.1267 5.62
243.0436 C9H11N2O4S+ 2 243.0434 0.83
249.1276 C10H21N2O3S+ 2 249.1267 3.5
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
83.0855 18901 62
100.1121 2471.5 8
119.0497 2358 7
125.0598 2199.4 7
147.0804 15890.3 52
163.0753 2027.9 6
165.0908 2383.8 7
171.0805 6366.8 21
183.0112 7114.9 23
185.0963 3141.5 10
197.0966 2028.4 6
200.0378 43030.5 142
221.096 1873.4 6
223.1117 5769.4 19
237.1281 4473.4 14
243.0436 302306.3 999
249.1276 4345.6 14
//
