ACCESSION: MSBNK-LCSB-LU027202
RECORD_TITLE: Tolazamide; 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 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 8468
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8463
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 16.183 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 10766953.875
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$SPLASH: splash10-014i-4901000000-9163272ac7de03da7b44
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -0.91
  55.0416 C3H5N+ 1 55.0417 -1.57
  55.0542 C4H7+ 1 55.0542 -1
  56.0495 C3H6N+ 1 56.0495 0.85
  57.0573 C3H7N+ 1 57.0573 -0.75
  59.0604 C2H7N2+ 1 59.0604 -0.37
  61.0396 CH5N2O+ 1 61.0396 -0.16
  65.0384 C5H5+ 1 65.0386 -2.06
  67.0542 C5H7+ 1 67.0542 -0.19
  68.0494 C4H6N+ 1 68.0495 -0.76
  69.0573 C4H7N+ 1 69.0573 -0.47
  69.0698 C5H9+ 1 69.0699 -0.39
  70.0651 C4H8N+ 1 70.0651 -1.04
  82.0651 C5H8N+ 1 82.0651 -0.33
  84.0808 C5H10N+ 1 84.0808 0.24
  91.0542 C7H7+ 1 91.0542 -0.76
  95.0492 C6H7O+ 2 95.0491 0.34
  96.0808 C6H10N+ 2 96.0808 0.07
  97.0886 C6H11N+ 2 97.0886 0.18
  98.0964 C6H12N+ 2 98.0964 -0.1
  99.1042 C6H13N+ 2 99.1043 -0.3
  108.0572 C7H8O+ 2 108.057 2.14
  109.0648 C7H9O+ 2 109.0648 0.34
  113.1073 C6H13N2+ 2 113.1073 0.17
  114.0912 C6H12NO+ 1 114.0913 -0.95
  114.1153 C6H14N2+ 2 114.1151 1.21
  115.123 C6H15N2+ 2 115.123 -0.16
  119.0604 C7H7N2+ 2 119.0604 0.03
  131.094 C6H13NO2+ 1 131.0941 -0.41
  139.0866 C7H11N2O+ 1 139.0866 0.28
  140.1183 C7H14N3+ 3 140.1182 0.36
  141.1022 C7H13N2O+ 1 141.1022 -0.23
  155.0161 C7H7O2S+ 2 155.0161 -0.16
  156.1131 C7H14N3O+ 2 156.1131 -0.04
  157.1209 C7H15N3O+ 2 157.121 -0.11
  172.0426 C7H10NO2S+ 1 172.0427 -0.47
  227.1179 C14H15N2O+ 2 227.1179 0.03
  312.1376 C14H22N3O3S+ 1 312.1376 -0.16
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  55.0178 5729.5 1
  55.0416 4697.9 1
  55.0542 5514 1
  56.0495 10579.8 2
  57.0573 15625 3
  59.0604 11946.3 2
  61.0396 408448.4 93
  65.0384 23387.9 5
  67.0542 18532.8 4
  68.0494 595820.7 135
  69.0573 78113 17
  69.0698 47111.5 10
  70.0651 65102.1 14
  82.0651 272273.8 62
  84.0808 9846.7 2
  91.0542 90986.9 20
  95.0492 8638.8 1
  96.0808 288198.4 65
  97.0886 1418204.5 323
  98.0964 1058180.6 241
  99.1042 168304 38
  108.0572 5312.3 1
  109.0648 195124.3 44
  113.1073 464270.7 105
  114.0912 14187.9 3
  114.1153 7820.1 1
  115.123 4385659.5 999
  119.0604 331035.7 75
  131.094 12779.1 2
  139.0866 60326.5 13
  140.1183 41776.2 9
  141.1022 1384416.4 315
  155.0161 1051438.6 239
  156.1131 264653.4 60
  157.1209 248147.6 56
  172.0426 201534.2 45
  227.1179 6703.5 1
  312.1376 1005998.9 229
//