ACCESSION: MSBNK-LCSB-LU027203
RECORD_TITLE: Tolazamide; LC-ESI-QFT; MS2; CE: 45; 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 8497
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8496
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 11163459.125
MS$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$SPLASH: splash10-014j-7900000000-bfcc05daa257dba65f3e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.26
53.0386 C4H5+ 1 53.0386 -0.04
54.0338 C3H4N+ 1 54.0338 0.44
55.0178 C3H3O+ 1 55.0178 -0.91
55.0417 C3H5N+ 1 55.0417 0.72
55.0542 C4H7+ 1 55.0542 -0.03
56.0495 C3H6N+ 1 56.0495 -0.37
57.0573 C3H7N+ 1 57.0573 -0.15
59.0604 C2H7N2+ 1 59.0604 -0.3
61.0396 CH5N2O+ 1 61.0396 -0.22
63.023 C5H3+ 1 63.0229 0.75
65.0385 C5H5+ 1 65.0386 -0.89
67.0542 C5H7+ 1 67.0542 -0.42
68.0494 C4H6N+ 1 68.0495 -0.65
69.0573 C4H7N+ 1 69.0573 -0.58
69.0698 C5H9+ 1 69.0699 -1.17
70.0651 C4H8N+ 1 70.0651 -0.82
71.0239 C2H3N2O+ 1 71.024 -0.58
71.0728 C4H9N+ 1 71.073 -2.56
74.0964 C4H12N+ 1 74.0964 -0.59
79.0541 C6H7+ 1 79.0542 -1.72
81.0698 C6H9+ 1 81.0699 -1.19
82.0651 C5H8N+ 1 82.0651 -0.33
83.0729 C5H9N+ 1 83.073 -0.55
83.0855 C6H11+ 1 83.0855 -0.31
84.0807 C5H10N+ 1 84.0808 -0.39
85.0646 C5H9O+ 2 85.0648 -2.81
85.076 C4H9N2+ 1 85.076 0.21
91.0542 C7H7+ 1 91.0542 -0.09
95.0491 C6H7O+ 2 95.0491 -0.38
96.0808 C6H10N+ 2 96.0808 -0.25
97.0886 C6H11N+ 2 97.0886 0.18
98.0964 C6H12N+ 2 98.0964 -0.02
99.1042 C6H13N+ 2 99.1043 -0.3
108.057 C7H8O+ 2 108.057 0.73
109.0648 C7H9O+ 2 109.0648 0.06
113.1073 C6H13N2+ 2 113.1073 -0.1
114.0663 C4H8N3O+ 2 114.0662 1.18
114.0914 C6H12NO+ 1 114.0913 0.66
114.1151 C6H14N2+ 2 114.1151 -0.33
115.1229 C6H15N2+ 2 115.123 -0.22
119.0604 C7H7N2+ 2 119.0604 -0.1
120.0574 C8H8O+ 3 120.057 3.84
123.0801 C8H11O+ 3 123.0804 -2.54
131.0941 C6H13NO2+ 1 131.0941 0.29
139.0866 C7H11N2O+ 1 139.0866 -0.16
140.1181 C7H14N3+ 3 140.1182 -0.72
141.1022 C7H13N2O+ 1 141.1022 -0.44
155.0161 C7H7O2S+ 2 155.0161 -0.36
156.113 C7H14N3O+ 2 156.1131 -0.72
157.1209 C7H15N3O+ 2 157.121 -0.31
172.0426 C7H10NO2S+ 1 172.0427 -0.38
227.1178 C14H15N2O+ 1 227.1179 -0.57
312.1369 C14H22N3O3S+ 1 312.1376 -2.22
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
53.0022 3875 1
53.0386 3904.2 1
54.0338 11185.6 4
55.0178 21906.2 7
55.0417 15025.7 5
55.0542 31972.4 11
56.0495 51130.5 18
57.0573 156530.5 56
59.0604 69520.6 25
61.0396 275591.8 99
63.023 2815.7 1
65.0385 141411.8 51
67.0542 64572.8 23
68.0494 873907.3 315
69.0573 140002 50
69.0698 53106.1 19
70.0651 428899.2 155
71.0239 4228.8 1
71.0728 3765.2 1
74.0964 4888 1
79.0541 4245.1 1
81.0698 6632.6 2
82.0651 444905.2 160
83.0729 4343.8 1
83.0855 8146.8 2
84.0807 50727.4 18
85.0646 3178.8 1
85.076 6097.3 2
91.0542 674063.1 243
95.0491 23747.7 8
96.0808 230993.4 83
97.0886 503592.9 182
98.0964 1181425.1 427
99.1042 888919.2 321
108.057 19222.6 6
109.0648 817521.6 295
113.1073 418099.4 151
114.0663 3014 1
114.0914 47535.3 17
114.1151 24663.9 8
115.1229 2763522.8 999
119.0604 1202575.6 434
120.0574 7197.3 2
123.0801 4579.7 1
131.0941 66304.5 23
139.0866 88993.8 32
140.1181 11923.7 4
141.1022 1654218.1 597
155.0161 774544.4 279
156.113 43933.3 15
157.1209 10669.2 3
172.0426 63875.7 23
227.1178 6561.8 2
312.1369 9324.3 3
//
