ACCESSION: MSBNK-LCSB-LU027256
RECORD_TITLE: Tolazamide; 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 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 4274
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4272
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 16.140 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 297071.8037109
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$SPLASH: splash10-056r-9600000000-79b4a41348e060a885cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9706 NOS- 1 61.9706 0.44
  63.9625 O2S- 1 63.9624 0.85
  77.9655 NO2S- 1 77.9655 0.16
  78.9734 HNO2S- 1 78.9733 1
  79.9812 H2NO2S- 1 79.9812 0.49
  80.9654 HO3S- 1 80.9652 2.24
  93.9605 NO3S- 1 93.9604 0.77
  106.0662 C7H8N- 2 106.0662 0.1
  107.0503 C7H7O- 2 107.0502 0.53
  122.0613 C7H8NO- 1 122.0611 1.51
  170.0283 C7H8NO2S- 1 170.0281 0.99
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  61.9706 12463.4 314
  63.9625 7558.8 190
  77.9655 4794.9 120
  78.9734 15800.7 398
  79.9812 22688.4 571
  80.9654 1604.4 40
  93.9605 7458.2 188
  106.0662 39628.2 999
  107.0503 2211.1 55
  122.0613 3785.2 95
  170.0283 6476.6 163
//