ACCESSION: MSBNK-UFZ-WANA0176213166PH
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: Sulfamethoxazole
CH$NAME: 4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H11N3O3S
CH$EXACT_MASS: 253.052112212
CH$SMILES: CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1
CH$IUPAC: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
CH$LINK: CAS
723-46-6
CH$LINK: CHEBI
9332
CH$LINK: KEGG
C07315
CH$LINK: PUBCHEM
CID:5329
CH$LINK: INCHIKEY
JLKIGFTWXXRPMT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5138
CH$LINK: COMPTOX
DTXSID8026064
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.636 min
MS$FOCUSED_ION: BASE_PEAK 189.1029
MS$FOCUSED_ION: PRECURSOR_M/Z 254.0594
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7394437
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-052f-9600000000-81baf7866c26c2a03ad3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -1.85
68.0493 C4H6N+ 1 68.0495 -2.34
71.0603 C3H7N2+ 1 71.0604 -0.77
72.0443 C3H6NO+ 1 72.0444 -1.59
80.0495 C5H6N+ 1 80.0495 0.27
92.0495 C6H6N+ 1 92.0495 0.7
93.0573 C6H7N+ 1 93.0573 -0.21
94.0651 C6H8N+ 1 94.0651 0.02
99.0553 C4H7N2O+ 1 99.0553 0.48
107.0605 C6H7N2+ 1 107.0604 1.32
108.0444 C6H6NO+ 1 108.0444 0.52
110.0601 C6H8NO+ 1 110.06 0.29
119.0607 C7H7N2+ 1 119.0604 2.54
120.0557 C6H6N3+ 1 120.0556 0.57
121.0762 C7H9N2+ 1 121.076 1.17
131.0605 C8H7N2+ 1 131.0604 0.78
132.0683 C8H8N2+ 1 132.0682 0.55
133.0639 C7H7N3+ 1 133.0634 3.66
133.0761 C8H9N2+ 1 133.076 0.43
143.0606 C9H7N2+ 1 143.0604 1.42
145.0639 C8H7N3+ 1 145.0634 2.78
146.0714 C8H8N3+ 1 146.0713 0.98
147.0792 C8H9N3+ 1 147.0791 0.87
148.0871 C8H10N3+ 1 148.0869 1.28
156.0115 C6H6NO2S+ 1 156.0114 0.83
160.0871 C9H10N3+ 1 160.0869 0.91
161.0019 C4H5N2O3S+ 1 161.0015 2.1
173.0584 C9H7N3O+ 1 173.0584 0.05
176.0284 C8H6N3S+ 2 176.0277 4.25
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
65.0385 152524.2 119
68.0493 2771.4 2
71.0603 3476.3 2
72.0443 6744.9 5
80.0495 29193.8 22
92.0495 1272807.8 999
93.0573 219175.1 172
94.0651 11229.2 8
99.0553 189824.2 148
107.0605 31111.8 24
108.0444 918098.1 720
110.0601 93226.4 73
119.0607 4998.2 3
120.0557 24663.3 19
121.0762 3375.7 2
131.0605 5831.4 4
132.0683 5205.6 4
133.0639 2515.7 1
133.0761 2803.4 2
143.0606 4826.6 3
145.0639 2066.2 1
146.0714 39032.6 30
147.0792 53118.5 41
148.0871 6785.9 5
156.0115 113912.1 89
160.0871 63624 49
161.0019 6777.9 5
173.0584 2370.7 1
176.0284 1687.2 1
//
