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MassBank Record: MSBNK-ACES_SU-AS000139

Sulfamethoxazole; LC-APCI-QFT; MS2; CE: Ramp 20%-70% (nominal); R=30000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-ACES_SU-AS000139
RECORD_TITLE: Sulfamethoxazole; LC-APCI-QFT; MS2; CE: Ramp 20%-70% (nominal); R=30000; [M+H]+
DATE: 2022.08.15
AUTHORS: ACESx, Jonathan W. Martin Group
LICENSE: CC BY
COPYRIGHT: Stockholm University, ACESx, Jonathan W. Martin Group (C) 2022
COMMENT: CONFIDENCE Standard Compound (Level 1)

CH$NAME: Sulfamethoxazole
CH$NAME: 4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CH$COMPOUND_CLASS: Drugs; Antiinfective Agents; Amines; Aniline Compounds; Sulfanilamides
CH$FORMULA: C10H11N3O3S
CH$EXACT_MASS: 253.0521
CH$SMILES: O=S(=O)(NC1=NOC(=C1)C)C2=CC=C(N)C=C2
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)

AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-APCI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20%-70% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters; Acquity UPLC BEH C18, 2.1 x 100 mm, 1.7 um, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 98/2 at 4.2 min, 0/100 at 22 min, 0/100 at 25 min, 98/2 at 25.1 min, 98/2 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.45mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.517400
AC$CHROMATOGRAPHY: UOA_RTI 229.0000
AC$CHROMATOGRAPHY: SOLVENT A 1 mM ammonium fluoride in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH
AC$CHROMATOGRAPHY: COMMENT Coupled to online-solid-phase-extraction with Oasis® HLB (80 Å, 15 um, 2.1 x 20 mm, Waters) with a flow gradient of 98/2 at 0 min, 98/2 at 2.2 min, 0/0 at 4.2 min, 98/5 at 25.1 min, 98/2 at 30 with a flow rate of 0.5 mL/min

MS$FOCUSED_ION: BASE_PEAK 314.98663
MS$FOCUSED_ION: PRECURSOR_M/Z 254.0596
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-0zfr-6980000000-4f03feed7b34993c9abf
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  65.0387 4023325 127
  68.04956 1362235 43
  80.04954 1180568 37
  92.04976 9996288 316
  93.05757 4086513 129
  94.06506 342386 11
  99.05532 2184462 69
  108.04457 11792896 373
  110.06004 1279139 40
  146.07159 663723 21
  147.07945 1818261 57
  148.08737 435481 14
  156.01146 11568640 366
  160.08714 793148 25
  188.08188 2758819 87
  190.09738 1195901 38
  194.03842 469522 15
  254.05948 31597312 999
//

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