ACCESSION: MSBNK-UFZ-WANA0511155BE0PH
RECORD_TITLE: Acetyl-sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
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$NAME: Acetyl-sulfamethoxazole
CH$NAME: Acetylsulfamethoxazole
CH$NAME: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H13N3O4S
CH$EXACT_MASS: 295.062676896
CH$SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(C)=C1
CH$IUPAC: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)
CH$LINK: CAS
21312-10-7
CH$LINK: CHEBI
31169
CH$LINK: KEGG
D01601
CH$LINK: PUBCHEM
CID:65280
CH$LINK: INCHIKEY
GXPIUNZCALHVBA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
58771
CH$LINK: COMPTOX
DTXSID8049044
AC$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 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310
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 7.573 min
MS$FOCUSED_ION: BASE_PEAK 296.0711
MS$FOCUSED_ION: PRECURSOR_M/Z 296.07
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12314598
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: splash10-001i-3900000000-5183b7c61f3a3d3776d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -0.93
92.0496 C6H6N+ 1 92.0495 1.88
93.0336 C6H5O+ 1 93.0335 1.67
93.0575 C6H7N+ 1 93.0573 1.68
94.0653 C6H8N+ 1 94.0651 1.65
97.0399 C4H5N2O+ 1 97.0396 2.78
98.0477 C4H6N2O+ 1 98.0475 2.43
99.0555 C4H7N2O+ 1 99.0553 1.93
106.0653 C7H8N+ 2 106.0651 1.9
107.0606 C6H7N2+ 2 107.0604 2.4
108.0446 C6H6NO+ 2 108.0444 1.73
110.0603 C6H8NO+ 2 110.06 2.04
131.0604 C8H7N2+ 1 131.0604 0.07
132.0682 C8H8N2+ 2 132.0682 0.3
134.0603 C8H8NO+ 2 134.06 1.71
135.0678 C8H9NO+ 2 135.0679 -0.79
136.0759 C8H10NO+ 1 136.0757 1.45
140.0167 C6H6NOS+ 1 140.0165 1.49
146.0715 C8H8N3+ 2 146.0713 1.8
147.0793 C8H9N3+ 1 147.0791 1.58
148.0871 C8H10N3+ 1 148.0869 1.46
150.0552 C8H8NO2+ 1 150.055 1.92
152.0708 C8H10NO2+ 1 152.0706 0.98
156.0116 C6H6NO2S+ 1 156.0114 1.7
156.995 C6H5O3S+ 1 156.9954 -2.55
160.0872 C9H10N3+ 1 160.0869 1.65
161.0016 C4H5N2O3S+ 2 161.0015 0.46
161.0713 C9H9N2O+ 1 161.0709 2.33
162.0664 C8H8N3O+ 2 162.0662 1.58
170.0717 C4H14N2O3S+ 2 170.072 -1.37
176.028 C8H6N3S+ 1 176.0277 1.86
188.0823 C10H10N3O+ 2 188.0818 2.3
189.0898 C10H11N3O+ 1 189.0897 0.84
190.0983 C10H12N3O+ 2 190.0975 4.3
194.0385 C8H8N3OS+ 1 194.0383 1.27
198.0223 C8H8NO3S+ 1 198.0219 1.73
201.0665 C11H9N2O2+ 1 201.0659 3.22
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
65.0385 167664.5 339
92.0496 51241.3 103
93.0336 62360.5 126
93.0575 65757.3 133
94.0653 24624 49
97.0399 1102.1 2
98.0477 2878.7 5
99.0555 41800.2 84
106.0653 10588.3 21
107.0606 6395 12
108.0446 196291.5 397
110.0603 5370.5 10
131.0604 3217.7 6
132.0682 3872.1 7
134.0603 493307.2 999
135.0678 3480.9 7
136.0759 31953.3 64
140.0167 1671.8 3
146.0715 39023.9 79
147.0793 32890.1 66
148.0871 7086.7 14
150.0552 6754.2 13
152.0708 2908.9 5
156.0116 31666.6 64
156.995 1279.3 2
160.0872 68925.5 139
161.0016 6692.3 13
161.0713 2678.6 5
162.0664 36896.3 74
170.0717 1163.7 2
176.028 11273.1 22
188.0823 10756.7 21
189.0898 3782.9 7
190.0983 3508.9 7
194.0385 7870.2 15
198.0223 24826.3 50
201.0665 7334.7 14
//
