ACCESSION: MSBNK-LCSB-LU027206
RECORD_TITLE: Tolazamide; LC-ESI-QFT; MS2; CE: 90; 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 8447
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8445
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 11790370.875
MS$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$SPLASH: splash10-006x-9000000000-1b7a42a214592c353924
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.1
53.0385 C4H5+ 1 53.0386 -0.76
54.0338 C3H4N+ 1 54.0338 0.01
55.0417 C3H5N+ 1 55.0417 0.09
55.0542 C4H7+ 1 55.0542 0.18
56.0495 C3H6N+ 1 56.0495 0.04
57.0573 C3H7N+ 1 57.0573 -0.01
58.0652 C3H8N+ 1 58.0651 2.11
59.0604 C2H7N2+ 1 59.0604 -0.05
61.0396 CH5N2O+ 1 61.0396 -0.53
63.0229 C5H3+ 1 63.0229 -0.04
65.0385 C5H5+ 1 65.0386 -0.54
67.0416 C4H5N+ 1 67.0417 -1.29
67.0542 C5H7+ 1 67.0542 -0.76
68.0494 C4H6N+ 1 68.0495 -0.65
68.062 C5H8+ 1 68.0621 -0.35
69.0573 C4H7N+ 1 69.0573 -0.58
69.0698 C5H9+ 1 69.0699 -0.84
70.0651 C4H8N+ 1 70.0651 -0.71
71.024 C2H3N2O+ 1 71.024 0.17
71.0729 C4H9N+ 1 71.073 -0.84
72.0681 C3H8N2+ 1 72.0682 -1.67
74.0963 C4H12N+ 1 74.0964 -2.13
79.054 C6H7+ 1 79.0542 -2.4
80.0493 C5H6N+ 1 80.0495 -1.78
81.0573 C5H7N+ 1 81.0573 -0.59
81.0699 C6H9+ 1 81.0699 -0.16
82.0651 C5H8N+ 1 82.0651 -0.23
83.073 C5H9N+ 1 83.073 0.65
83.0853 C6H11+ 1 83.0855 -2.42
84.0808 C5H10N+ 1 84.0808 0.06
85.0761 C4H9N2+ 1 85.076 0.48
91.0542 C7H7+ 1 91.0542 -0.17
93.0701 C7H9+ 1 93.0699 2.5
95.0491 C6H7O+ 2 95.0491 -0.94
96.0807 C6H10N+ 2 96.0808 -0.41
97.0886 C6H11N+ 2 97.0886 -0.06
98.0964 C6H12N+ 2 98.0964 0.05
99.1042 C6H13N+ 2 99.1043 -0.3
108.0569 C7H8O+ 2 108.057 -0.83
109.0648 C7H9O+ 2 109.0648 -0.01
113.1072 C6H13N2+ 2 113.1073 -0.7
114.0914 C6H12NO+ 1 114.0913 0.59
114.1152 C6H14N2+ 2 114.1151 0.07
115.1229 C6H15N2+ 2 115.123 -0.29
119.0604 C7H7N2+ 2 119.0604 0.16
131.0941 C6H13NO2+ 1 131.0941 -0.06
139.0863 C7H11N2O+ 1 139.0866 -1.91
141.1022 C7H13N2O+ 1 141.1022 -0.12
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
53.0022 24375.1 8
53.0385 10901.9 3
54.0338 48388.8 16
55.0417 43397.6 15
55.0542 145233.6 50
56.0495 399518.9 138
57.0573 864970 300
58.0652 7106.6 2
59.0604 206920 71
61.0396 69206.3 24
63.0229 17540.2 6
65.0385 981470.6 340
67.0416 8350 2
67.0542 57395.1 19
68.0494 457276.8 158
68.062 37730 13
69.0573 43285.3 15
69.0698 117232.2 40
70.0651 2497918.8 867
71.024 21327.8 7
71.0729 22501.7 7
72.0681 12327.9 4
74.0963 3230.5 1
79.054 21065.1 7
80.0493 10560.7 3
81.0573 9731.1 3
81.0699 23075.9 8
82.0651 203634.4 70
83.073 6383.4 2
83.0853 8580.9 2
84.0808 270898.4 94
85.0761 20101.7 6
91.0542 2877802.2 999
93.0701 2970.8 1
95.0491 10159.9 3
96.0807 70328.4 24
97.0886 5333.4 1
98.0964 629393.8 218
99.1042 318962 110
108.0569 4282.3 1
109.0648 180150 62
113.1072 56637.5 19
114.0914 16878.4 5
114.1152 3397.3 1
115.1229 140672 48
119.0604 224329.7 77
131.0941 19124.3 6
139.0863 4309.9 1
141.1022 41507.2 14
//
