ACCESSION: MSBNK-LCSB-LU089402
RECORD_TITLE: Acetohexamide; LC-ESI-QFT; MS2; CE: 30; 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 8489
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8485
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 693270.75
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$SPLASH: splash10-008a-2950000000-620c038a222449f5f778
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 0.46
  83.0856 C6H11+ 1 83.0855 0.41
  91.0545 C7H7+ 1 91.0542 2.57
  93.07 C7H9+ 1 93.0699 1.4
  97.0647 C6H9O+ 1 97.0648 -1.45
  100.1121 C6H14N+ 2 100.1121 0.15
  107.0856 C8H11+ 2 107.0855 0.63
  111.0441 C6H7O2+ 1 111.0441 -0.05
  119.0493 C8H7O+ 2 119.0491 1.43
  119.0859 C9H11+ 2 119.0855 3.03
  121.0647 C8H9O+ 2 121.0648 -0.42
  125.0601 C7H9O2+ 1 125.0597 3.06
  131.0853 C10H11+ 2 131.0855 -1.7
  133.0653 C9H9O+ 2 133.0648 3.48
  133.101 C10H13+ 2 133.1012 -1.4
  135.0807 C9H11O+ 2 135.0804 1.89
  137.06 C8H9O2+ 2 137.0597 2.18
  147.0553 C8H7N2O+ 2 147.0553 0.08
  147.0805 C10H11O+ 2 147.0804 0.36
  149.0964 C10H13O+ 2 149.0961 1.92
  151.0757 C9H11O2+ 2 151.0754 2.29
  157.1015 C12H13+ 2 157.1012 1.98
  159.0809 C11H11O+ 2 159.0804 2.8
  161.0961 C11H13O+ 2 161.0961 -0.04
  163.0756 C10H11O2+ 2 163.0754 1.54
  165.0915 C10H13O2+ 2 165.091 2.75
  171.0806 C12H11O+ 2 171.0804 0.72
  173.0964 C12H13O+ 2 173.0961 1.98
  183.0112 C8H7O3S+ 3 183.011 0.88
  185.0963 C13H13O+ 2 185.0961 1.22
  187.112 C13H15O+ 2 187.1117 1.49
  197.0965 C14H13O+ 2 197.0961 2.01
  199.1122 C14H15O+ 3 199.1117 2.2
  200.0377 C8H10NO3S+ 3 200.0376 0.34
  209.0963 C15H13O+ 2 209.0961 1.11
  211.1119 C15H15O+ 2 211.1117 0.65
  221.0963 C8H17N2O3S+ 2 221.0954 3.99
  223.1119 C8H19N2O3S+ 2 223.1111 3.6
  225.1279 C8H21N2O3S+ 2 225.1267 4.98
  235.1116 C9H19N2O3S+ 2 235.1111 2.37
  237.1275 C9H21N2O3S+ 2 237.1267 3.11
  243.0436 C9H11N2O4S+ 2 243.0434 0.71
  247.1118 C10H19N2O3S+ 2 247.1111 2.86
  249.1275 C10H21N2O3S+ 2 249.1267 3.01
  261.1271 C11H21N2O3S+ 2 261.1267 1.26
  263.1429 C14H19N2O3+ 1 263.139 14.57
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  55.0543 14773.4 221
  83.0856 45892.7 687
  91.0545 2179 32
  93.07 3100.1 46
  97.0647 2120.5 31
  100.1121 4287.4 64
  107.0856 5264.5 78
  111.0441 2113 31
  119.0493 4023.9 60
  119.0859 3255.4 48
  121.0647 11701.1 175
  125.0601 2986.7 44
  131.0853 2417.4 36
  133.0653 1804.9 27
  133.101 2449.7 36
  135.0807 6572.5 98
  137.06 3010.1 45
  147.0553 14738.9 220
  147.0805 43404.5 649
  149.0964 2429.6 36
  151.0757 2040 30
  157.1015 2070.5 31
  159.0809 3664.7 54
  161.0961 5300.7 79
  163.0756 2840.3 42
  165.0915 4831.5 72
  171.0806 26749 400
  173.0964 15616.2 233
  183.0112 66715.6 999
  185.0963 3339.8 50
  187.112 3581.8 53
  197.0965 8598 128
  199.1122 5633.7 84
  200.0377 46440.2 695
  209.0963 5526.5 82
  211.1119 6150.2 92
  221.0963 2689 40
  223.1119 28971.4 433
  225.1279 6782.5 101
  235.1116 3550.2 53
  237.1275 8619 129
  243.0436 26663.7 399
  247.1118 5015.7 75
  249.1275 11054.7 165
  261.1271 2897.4 43
  263.1429 10871.5 162
//