ACCESSION: MSBNK-LCSB-LU063605
RECORD_TITLE: Sulfisoxazole; 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 636
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6520
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6519
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Sulfisoxazole
CH$NAME: 4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H13N3O3S
CH$EXACT_MASS: 267.0678
CH$SMILES: CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C
CH$IUPAC: InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3
CH$LINK: CAS
127-69-5
CH$LINK: CHEBI
102484
CH$LINK: KEGG
C07318
CH$LINK: PUBCHEM
CID:5344
CH$LINK: INCHIKEY
NHUHCSRWZMLRLA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5151
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.458 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 268.075
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 16066966.3125
MS$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$SPLASH: splash10-0aou-9700000000-5c69ca283fe19a5228a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 1.1
53.0386 C4H5+ 1 53.0386 0.72
54.0339 C3H4N+ 1 54.0338 0.56
55.0179 C3H3O+ 1 55.0178 0.53
56.0496 C3H6N+ 1 56.0495 1.66
58.0651 C3H8N+ 1 58.0651 0.21
61.0106 C2H5S+ 1 61.0106 -1.14
62.0185 C2H6S+ 1 62.0185 0.09
63.0229 C5H3+ 1 63.0229 0.24
65.0386 C5H5+ 1 65.0386 -0.26
66.0337 C4H4N+ 1 66.0338 -2.58
67.0178 C4H3O+ 1 67.0178 -0.35
67.0542 C5H7+ 1 67.0542 -0.47
68.0495 C4H6N+ 1 68.0495 -0.36
69.0334 C4H5O+ 1 69.0335 -1.31
70.065 C4H8N+ 1 70.0651 -1.18
71.0604 C3H7N2+ 1 71.0604 -0.29
72.0443 C3H6NO+ 1 72.0444 -0.66
78.0338 C5H4N+ 1 78.0338 -0.03
79.0178 C5H3O+ 1 79.0178 -0.2
79.0542 C6H7+ 1 79.0542 -0.3
80.0495 C5H6N+ 1 80.0495 -0.12
80.0575 CH8N2O2+ 1 80.058 -6.22
82.0286 C4H4NO+ 1 82.0287 -1.37
83.0491 C5H7O+ 1 83.0491 -0.89
85.0761 C4H9N2+ 1 85.076 0.34
86.06 C4H8NO+ 1 86.06 -0.46
90.0337 C6H4N+ 2 90.0338 -1.33
92.0495 C6H6N+ 2 92.0495 0.07
93.0574 C6H7N+ 2 93.0573 0.83
94.0654 C6H8N+ 2 94.0651 3.03
95.0365 C5H5NO+ 1 95.0366 -0.51
95.0492 C6H7O+ 2 95.0491 0.67
95.0603 C5H7N2+ 1 95.0604 -0.41
96.0444 C5H6NO+ 1 96.0444 0
105.0446 C6H5N2+ 2 105.0447 -1.12
106.0652 C7H8N+ 2 106.0651 0.34
107.0685 C2H9N3O2+ 1 107.0689 -4.16
108.0444 C6H6NO+ 1 108.0444 -0.15
109.0522 C6H7NO+ 1 109.0522 -0.32
110.0601 C6H8NO+ 1 110.06 0.13
113.0709 C5H9N2O+ 1 113.0709 -0.01
120.0445 C7H6NO+ 1 120.0444 0.5
120.0556 C6H6N3+ 3 120.0556 0.03
121.0477 C2H7N3O3+ 1 121.0482 -3.99
124.0758 C7H10NO+ 1 124.0757 0.93
134.0601 C8H8NO+ 2 134.06 0.39
135.0632 C3H9N3O3+ 1 135.0638 -4.72
140.0164 C6H6NOS+ 1 140.0165 -0.5
156.0113 C6H6NO2S+ 1 156.0114 -0.2
162.0549 C9H8NO2+ 1 162.055 -0.08
163.0582 C10H11S+ 1 163.0576 3.46
180.0656 C9H10NO3+ 1 180.0655 0.26
181.069 C10H13OS+ 2 181.0682 4.54
195.0846 C9H13N3S+ 1 195.0825 11.05
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
53.0022 15103 10
53.0386 18672.1 12
54.0339 16240.3 11
55.0179 181763.5 124
56.0496 2940.5 2
58.0651 13951.3 9
61.0106 3130.9 2
62.0185 20682.5 14
63.0229 2175.9 1
65.0386 1330742.6 909
66.0337 3155.6 2
67.0178 3631.7 2
67.0542 3157.7 2
68.0495 393985.8 269
69.0334 9490 6
70.065 9301.7 6
71.0604 159651.6 109
72.0443 27411.8 18
78.0338 16485.2 11
79.0178 23895.2 16
79.0542 36472.2 24
80.0495 296407.7 202
80.0575 16369.1 11
82.0286 4484 3
83.0491 7142.1 4
85.0761 18571.9 12
86.06 10190.9 6
90.0337 2794.3 1
92.0495 1462426.8 999
93.0574 12381.7 8
94.0654 3277.4 2
95.0365 4427.7 3
95.0492 13437.4 9
95.0603 6107.9 4
96.0444 142319 97
105.0446 3817.7 2
106.0652 571642.5 390
107.0685 420065.7 286
108.0444 1394909 952
109.0522 11091 7
110.0601 457493.6 312
113.0709 185758 126
120.0445 6818.4 4
120.0556 21391.6 14
121.0477 4931 3
124.0758 11173.4 7
134.0601 25175.8 17
135.0632 22318.5 15
140.0164 12976 8
156.0113 17273.2 11
162.0549 16288.3 11
163.0582 22875.2 15
180.0656 177557.4 121
181.069 199599.6 136
195.0846 5378.2 3
//
