ACCESSION: MSBNK-LCSB-LU027205
RECORD_TITLE: Tolazamide; LC-ESI-QFT; MS2; CE: 75; 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 8470
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8469
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 12240570
MS$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$SPLASH: splash10-00r7-9100000000-6a3c1b6d02eec14677c1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.91
53.0386 C4H5+ 1 53.0386 0.75
54.0338 C3H4N+ 1 54.0338 0.37
55.0179 C3H3O+ 1 55.0178 1.03
55.0416 C3H5N+ 1 55.0417 -0.25
55.0542 C4H7+ 1 55.0542 0.32
56.0495 C3H6N+ 1 56.0495 0.38
57.0573 C3H7N+ 1 57.0573 0.26
58.0652 C3H8N+ 1 58.0651 0.54
59.0604 C2H7N2+ 1 59.0604 0.28
61.0396 CH5N2O+ 1 61.0396 -0.22
63.0229 C5H3+ 1 63.0229 -1.19
65.0386 C5H5+ 1 65.0386 -0.3
67.0416 C4H5N+ 1 67.0417 -0.15
67.0542 C5H7+ 1 67.0542 -0.53
68.0495 C4H6N+ 1 68.0495 -0.31
68.062 C5H8+ 1 68.0621 -0.24
69.0573 C4H7N+ 1 69.0573 0.2
69.0698 C5H9+ 1 69.0699 -0.39
70.0651 C4H8N+ 1 70.0651 -0.39
71.024 C2H3N2O+ 1 71.024 -0.47
71.0603 C3H7N2+ 1 71.0604 -1.23
71.0729 C4H9N+ 1 71.073 -0.19
72.0681 C3H8N2+ 1 72.0682 -1.56
74.0963 C4H12N+ 1 74.0964 -1.51
79.0542 C6H7+ 1 79.0542 0.11
80.0494 C5H6N+ 1 80.0495 -0.64
81.0574 C5H7N+ 1 81.0573 1.01
81.0699 C6H9+ 1 81.0699 0.78
82.0651 C5H8N+ 1 82.0651 0.05
83.0729 C5H9N+ 1 83.073 -1.1
83.0855 C6H11+ 1 83.0855 -0.58
84.0808 C5H10N+ 1 84.0808 0.51
85.0761 C4H9N2+ 1 85.076 0.75
91.0542 C7H7+ 1 91.0542 0.16
93.07 C7H9+ 1 93.0699 1.43
95.0491 C6H7O+ 2 95.0491 -0.46
96.0808 C6H10N+ 2 96.0808 0.15
97.0887 C6H11N+ 2 97.0886 0.88
98.0965 C6H12N+ 2 98.0964 0.36
99.1043 C6H13N+ 2 99.1043 0.01
108.0571 C7H8O+ 2 108.057 1.08
109.0648 C7H9O+ 2 109.0648 0.27
113.1073 C6H13N2+ 2 113.1073 -0.1
114.0914 C6H12NO+ 1 114.0913 0.32
114.1153 C6H14N2+ 2 114.1151 1.01
115.123 C6H15N2+ 2 115.123 0.17
119.0604 C7H7N2+ 2 119.0604 0.29
123.0804 C8H11O+ 3 123.0804 -0.43
131.0941 C6H13NO2+ 1 131.0941 0.52
139.0866 C7H11N2O+ 1 139.0866 0.39
141.1022 C7H13N2O+ 1 141.1022 -0.01
155.0162 C7H7O2S+ 2 155.0161 0.73
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
53.0022 15393.4 5
53.0386 7589.5 2
54.0338 42213 14
55.0179 10440.1 3
55.0416 43397 15
55.0542 123287.3 42
56.0495 284511.2 98
57.0573 815576.4 282
58.0652 5079.5 1
59.0604 201579.4 69
61.0396 112447.7 38
63.0229 7815.9 2
65.0386 520110.2 180
67.0416 7659.2 2
67.0542 70333 24
68.0495 594760.8 206
68.062 36398.4 12
69.0573 93159.2 32
69.0698 110727.6 38
70.0651 2211171 766
71.024 22833.5 7
71.0603 4662.9 1
71.0729 18065.1 6
72.0681 11947.1 4
74.0963 4655.1 1
79.0542 16307.8 5
80.0494 7435.7 2
81.0574 5231.5 1
81.0699 25267.5 8
82.0651 315615 109
83.0729 8713.3 3
83.0855 14665.3 5
84.0808 230908.4 80
85.0761 28631 9
91.0542 2881350.8 999
93.07 3994.4 1
95.0491 17609.2 6
96.0808 124523.9 43
97.0887 24394.1 8
98.0965 894481.5 310
99.1043 892540.6 309
108.0571 10265.8 3
109.0648 504752.5 175
113.1073 156016.7 54
114.0914 47163.8 16
114.1153 15384.5 5
115.123 513699.3 178
119.0604 619182.2 214
123.0804 3009.6 1
131.0941 56670.6 19
139.0866 24149.8 8
141.1022 204358.1 70
155.0162 24349 8
//
