ACCESSION: MSBNK-LCSB-LU027255
RECORD_TITLE: Tolazamide; 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 272
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4225
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4223
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Tolazamide
CH$NAME: 1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₁N₃O₃S
CH$EXACT_MASS: 311.1304
CH$SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1
CH$IUPAC: InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)
CH$LINK: CAS 1156-19-0
CH$LINK: CHEBI 9613
CH$LINK: KEGG D00379
CH$LINK: PUBCHEM CID:5503
CH$LINK: INCHIKEY OUDSBRTVNLOZBN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5302

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 16.140 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 112.9857
MS$FOCUSED_ION: PRECURSOR_M/Z 310.1231
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6518150.049805
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$SPLASH: splash10-0a4i-4900000000-f93b235068d93a3199c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9706 NOS- 1 61.9706 -0.54
  63.9624 O2S- 1 63.9624 -0.34
  77.9655 NO2S- 1 77.9655 -0.04
  78.9733 HNO2S- 1 78.9733 -0.06
  79.9812 H2NO2S- 1 79.9812 -0.08
  80.9652 HO3S- 1 80.9652 0.16
  93.9604 NO3S- 1 93.9604 -0.12
  104.0505 C7H6N- 2 104.0506 -0.28
  105.0584 C7H7N- 2 105.0584 -0.05
  106.0662 C7H8N- 2 106.0662 -0.55
  107.0502 C7H7O- 2 107.0502 -0.61
  122.0611 C7H8NO- 1 122.0611 -0.37
  150.0561 C8H8NO2- 1 150.0561 0.17
  170.0281 C7H8NO2S- 1 170.0281 -0.18
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  61.9706 262188.7 95
  63.9624 150588.4 54
  77.9655 115339.1 42
  78.9733 416252.8 151
  79.9812 857282.9 312
  80.9652 32701.1 11
  93.9604 232675.4 84
  104.0505 8136.8 2
  105.0584 4279.7 1
  106.0662 2742364.2 999
  107.0502 90097.8 32
  122.0611 126719.7 46
  150.0561 24919.4 9
  170.0281 1119827.1 407
//