ACCESSION: MSBNK-Eawag-EQ313256
RECORD_TITLE: Zonisamide; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3132

CH$NAME: Zonisamide
CH$NAME: AD-810
CH$NAME: 1,2-benzoxazol-3-ylmethanesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₈N₂O₃S
CH$EXACT_MASS: 212.02556
CH$SMILES: O=S(=O)(N)Cc2noc1ccccc12
CH$IUPAC: InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)
CH$LINK: CAS 68291-97-4
CH$LINK: CHEBI 10127
CH$LINK: KEGG C07504
CH$LINK: PUBCHEM CID:5734
CH$LINK: INCHIKEY UBQNRHZMVUUOMG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5532
CH$LINK: COMPTOX DTXSID9046023

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 211.0183
MS$FOCUSED_ION: PRECURSOR_M/Z 211.0183
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.9.6

PK$SPLASH: splash10-014i-6900000000-cd4c8b86f36ce38b3a49
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9706 NOS- 1 61.9706 -0.29
  63.9624 O2S- 1 63.9624 -0.14
  64.9703 HO2S- 1 64.9703 -0.21
  65.0397 C5H5- 1 65.0397 -0.21
  67.019 C4H3O- 1 67.0189 1.37
  77.9655 NO2S- 1 77.9655 0.22
  78.9733 HNO2S- 1 78.9733 0.03
  79.9812 H2NO2S- 1 79.9812 0.09
  89.0397 C7H5- 1 89.0397 0.18
  90.0349 C6H4N- 1 90.0349 0.19
  91.0553 C7H7- 1 91.0553 0.18
  93.0346 C6H5O- 1 93.0346 0.13
  93.9605 NO3S- 1 93.9604 0.56
  102.0349 C7H4N- 1 102.0349 0.27
  106.0424 C7H6O- 1 106.0424 -0.22
  107.0503 C7H7O- 1 107.0502 0.29
  117.0347 C8H5O- 1 117.0346 1.3
  118.03 C7H4NO- 1 118.0298 1.12
  119.0502 C8H7O- 1 119.0502 0.01
  132.0454 C8H6NO- 1 132.0455 -0.36
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  61.9706 397385.2 77
  63.9624 1001193.6 195
  64.9703 51687.3 10
  65.0397 425964.7 83
  67.019 7654 1
  77.9655 452805.5 88
  78.9733 2148527.2 419
  79.9812 44163.1 8
  89.0397 28312.8 5
  90.0349 1221716.1 238
  91.0553 513335.1 100
  93.0346 1820196.8 355
  93.9605 80459.3 15
  102.0349 14460.5 2
  106.0424 42427.4 8
  107.0503 351285.8 68
  117.0347 1622034.3 316
  118.03 5119774.6 999
  119.0502 3513004 685
  132.0454 50628.9 9
//