ACCESSION: MSBNK-LCSB-LU089456
RECORD_TITLE: Acetohexamide; 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 894
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 4168
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4165
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 NEGATIVE
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 16.401 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 187.134
MS$FOCUSED_ION: PRECURSOR_M/Z 323.1071
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 25130969.84863
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$SPLASH: splash10-000x-9400000000-1b2f19ae507c6350cb79
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9706 NOS- 1 61.9706 0.31
  63.9625 O2S- 1 63.9624 0.53
  77.9655 NO2S- 1 77.9655 0.19
  78.9734 HNO2S- 1 78.9733 0.35
  79.9812 H2NO2S- 1 79.9812 0.13
  91.0428 C6H5N- 2 91.0427 0.88
  92.0506 C6H6N- 2 92.0506 0.03
  93.0346 C6H5O- 1 93.0346 -0.21
  93.9605 NO3S- 1 93.9604 0.14
  94.0297 C5H4NO- 1 94.0298 -1.19
  95.0139 C5H3O2- 1 95.0139 0.79
  107.0377 C6H5NO- 2 107.0377 -0.06
  108.0217 C6H4O2- 1 108.0217 0.52
  116.0506 C8H6N- 2 116.0506 0.24
  119.0503 C8H7O- 2 119.0502 0.32
  134.0612 C8H8NO- 2 134.0611 0.31
  135.0452 C8H7O2- 2 135.0452 0.03
  136.0403 C7H6NO2- 1 136.0404 -0.71
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  61.9706 144983.5 19
  63.9625 75188.3 9
  77.9655 169751.3 22
  78.9734 137418.2 18
  79.9812 106400.8 14
  91.0428 155130.6 20
  92.0506 7558455.5 999
  93.0346 129191.9 17
  93.9605 41174.6 5
  94.0297 23811.3 3
  95.0139 21208.9 2
  107.0377 64382.6 8
  108.0217 52561.6 6
  116.0506 199476.1 26
  119.0503 8818.6 1
  134.0612 4239796.5 560
  135.0452 123824.8 16
  136.0403 9734.9 1
//