ACCESSION: MSBNK-LCSB-LU027204
RECORD_TITLE: Tolazamide; LC-ESI-QFT; MS2; CE: 60; 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 8494
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8491
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 11350140.8125
MS$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$SPLASH: splash10-014m-9400000000-c81baf94d5f800a10348
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.24
53.0386 C4H5+ 1 53.0386 0.39
54.0338 C3H4N+ 1 54.0338 -0.69
55.0178 C3H3O+ 1 55.0178 -0.43
55.0416 C3H5N+ 1 55.0417 -0.39
55.0542 C4H7+ 1 55.0542 -0.44
56.0495 C3H6N+ 1 56.0495 -0.37
57.0573 C3H7N+ 1 57.0573 -0.48
59.0604 C2H7N2+ 1 59.0604 -0.37
61.0396 CH5N2O+ 1 61.0396 -0.97
63.0229 C5H3+ 1 63.0229 -0.65
65.0385 C5H5+ 1 65.0386 -1.01
67.0416 C4H5N+ 1 67.0417 -0.38
67.0542 C5H7+ 1 67.0542 -1.1
68.0494 C4H6N+ 1 68.0495 -0.99
69.0572 C4H7N+ 1 69.0573 -0.91
69.0698 C5H9+ 1 69.0699 -0.84
70.065 C4H8N+ 1 70.0651 -1.37
71.0239 C2H3N2O+ 1 71.024 -1.33
71.0603 C3H7N2+ 1 71.0604 -1.01
71.0729 C4H9N+ 1 71.073 -0.19
72.0681 C3H8N2+ 1 72.0682 -1.24
79.054 C6H7+ 1 79.0542 -3.27
80.0493 C5H6N+ 1 80.0495 -2.54
81.0698 C6H9+ 1 81.0699 -0.82
82.0651 C5H8N+ 1 82.0651 -0.7
83.0729 C5H9N+ 1 83.073 -1.01
83.0853 C6H11+ 1 83.0855 -2.88
84.0807 C5H10N+ 1 84.0808 -0.57
85.0648 C5H9O+ 1 85.0648 -0.03
85.0759 C4H9N2+ 1 85.076 -1.05
91.0542 C7H7+ 1 91.0542 -0.67
93.0698 C7H9+ 1 93.0699 -0.62
95.0491 C6H7O+ 2 95.0491 -0.78
96.0807 C6H10N+ 2 96.0808 -0.57
97.0886 C6H11N+ 2 97.0886 -0.3
98.0964 C6H12N+ 2 98.0964 -0.41
99.1042 C6H13N+ 2 99.1043 -0.84
108.057 C7H8O+ 2 108.057 0.09
109.0647 C7H9O+ 2 109.0648 -0.43
113.1072 C6H13N2+ 2 113.1073 -0.77
114.0913 C6H12NO+ 1 114.0913 -0.21
114.1152 C6H14N2+ 2 114.1151 0.27
115.1229 C6H15N2+ 2 115.123 -0.62
119.0603 C7H7N2+ 2 119.0604 -0.48
120.0574 C8H8O+ 4 120.057 3.27
123.0804 C8H11O+ 3 123.0804 -0.25
131.094 C6H13NO2+ 1 131.0941 -0.52
139.0866 C7H11N2O+ 1 139.0866 0.06
141.1021 C7H13N2O+ 1 141.1022 -0.88
155.016 C7H7O2S+ 2 155.0161 -0.75
156.1128 C7H14N3O+ 2 156.1131 -2.38
172.0425 C7H10NO2S+ 1 172.0427 -1
227.1174 C14H15N2O+ 1 227.1179 -2.12
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
53.0022 8753.5 4
53.0386 4607.3 2
54.0338 28254.4 15
55.0178 21853 11
55.0416 35326.7 19
55.0542 76180.8 41
56.0495 155578.5 83
57.0573 545642.8 293
59.0604 154996.8 83
61.0396 170204.1 91
63.0229 3728.4 2
65.0385 259499.9 139
67.0416 4738.8 2
67.0542 91458.2 49
68.0494 810083.8 436
69.0572 140195.1 75
69.0698 107003.5 57
70.065 1382929.4 744
71.0239 11533.2 6
71.0603 4000.5 2
71.0729 12559.7 6
72.0681 8154.5 4
79.054 15109.1 8
80.0493 4583.8 2
81.0698 19772.1 10
82.0651 424147.7 228
83.0729 9049.4 4
83.0853 9104.3 4
84.0807 152878.5 82
85.0648 6310.1 3
85.0759 13716.1 7
91.0542 1854916 999
93.0698 6385.4 3
95.0491 27648.7 14
96.0807 174510.9 93
97.0886 118850.2 64
98.0964 1111768.9 598
99.1042 1390453.5 748
108.057 21493.2 11
109.0647 856781.4 461
113.1072 292269.9 157
114.0913 79075.7 42
114.1152 23597.5 12
115.1229 1399266.4 753
119.0603 1183429.5 637
120.0574 5630.5 3
123.0804 2890.8 1
131.094 82141.3 44
139.0866 62827.9 33
141.1021 823925.1 443
155.016 171844.8 92
156.1128 6130.8 3
172.0425 8214.6 4
227.1174 3193.9 1
//
