ACCESSION: MSBNK-LCSB-LU027201
RECORD_TITLE: Tolazamide; 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 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 8506
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8504
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 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 16.183 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 312.1376
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12505345
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$SPLASH: splash10-03di-0209000000-fd35ca7f887a0074fffb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0396 CH5N2O+ 1 61.0396 -0.28
  68.0494 C4H6N+ 1 68.0495 -0.65
  82.0651 C5H8N+ 1 82.0651 -0.33
  91.055 C7H7+ 1 91.0542 8.04
  96.0808 C6H10N+ 2 96.0808 -0.17
  97.0886 C6H11N+ 2 97.0886 -0.06
  98.0964 C6H12N+ 2 98.0964 -0.1
  113.1073 C6H13N2+ 2 113.1073 -0.57
  115.123 C6H15N2+ 2 115.123 -0.16
  140.1183 C7H14N3+ 3 140.1182 0.26
  141.1022 C7H13N2O+ 1 141.1022 -0.55
  155.016 C7H7O2S+ 2 155.0161 -0.75
  156.1132 C7H14N3O+ 2 156.1131 0.35
  157.121 C7H15N3O+ 2 157.121 -0.02
  172.0427 C7H10NO2S+ 1 172.0427 -0.02
  312.1375 C14H22N3O3S+ 1 312.1376 -0.46
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  61.0396 99881.3 12
  68.0494 57882 7
  82.0651 23411.1 2
  91.055 10721 1
  96.0808 42161.4 5
  97.0886 379773.4 46
  98.0964 169743.6 20
  113.1073 115286.7 14
  115.123 1554151.4 190
  140.1183 15314.3 1
  141.1022 222553.2 27
  155.016 80645.2 9
  156.1132 169416 20
  157.121 305979.6 37
  172.0427 24026.9 2
  312.1375 8163875.5 999
//