ACCESSION: MSBNK-UFZ-WANA017625AF82PH
RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-052f-9400000000-93e9da0fe0a2c08a1c53
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0493 C3H6N+ 1 56.0495 -2.37
  65.0385 C5H5+ 1 65.0386 -1.62
  68.0496 C4H6N+ 1 68.0495 1.7
  71.0604 C3H7N2+ 1 71.0604 0.09
  72.0444 C3H6NO+ 1 72.0444 -0.21
  80.0495 C5H6N+ 1 80.0495 0.37
  92.0496 C6H6N+ 1 92.0495 1.03
  93.0573 C6H7N+ 1 93.0573 0.11
  94.0652 C6H8N+ 1 94.0651 0.42
  99.0554 C4H7N2O+ 1 99.0553 0.79
  106.0527 C6H6N2+ 1 106.0525 1.41
  107.0606 C6H7N2+ 1 107.0604 1.75
  108.0445 C6H6NO+ 1 108.0444 0.87
  110.0601 C6H8NO+ 1 110.06 0.57
  119.0603 C7H7N2+ 1 119.0604 -0.22
  120.0558 C6H6N3+ 2 120.0556 1.52
  121.0761 C7H9N2+ 1 121.076 0.98
  131.0606 C8H7N2+ 1 131.0604 2.06
  132.0685 C8H8N2+ 1 132.0682 2.05
  143.0605 C9H7N2+ 1 143.0604 1.1
  145.0635 C8H7N3+ 1 145.0634 0.05
  146.0714 C8H8N3+ 1 146.0713 0.88
  147.0793 C8H9N3+ 1 147.0791 1.7
  156.0116 C6H6NO2S+ 1 156.0114 1.52
  159.0794 C9H9N3+ 1 159.0791 2.07
  160.087 C9H10N3+ 1 160.0869 0.34
  161.0019 C4H5N2O3S+ 1 161.0015 2
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  56.0493 2014 2
  65.0385 385849.2 407
  68.0496 1361.5 1
  71.0604 2867.8 3
  72.0444 9901.8 10
  80.0495 108018.6 114
  92.0496 944908.4 999
  93.0573 172138.9 181
  94.0652 6484.9 6
  99.0554 87524.6 92
  106.0527 2058.9 2
  107.0606 20810.7 22
  108.0445 573617.7 606
  110.0601 85202.7 90
  119.0603 5455.1 5
  120.0558 11746 12
  121.0761 2871.2 3
  131.0606 4240.9 4
  132.0685 3083.2 3
  143.0605 4090.5 4
  145.0635 3362.5 3
  146.0714 27318.1 28
  147.0793 15233 16
  156.0116 6055.5 6
  159.0794 1887.4 1
  160.087 10303.5 10
  161.0019 1556.3 1
//