ACCESSION: MSBNK-Eawag-EQ313253
RECORD_TITLE: Zonisamide; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-014i-0900000000-f537644668fbc9b2e02b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9706 NOS- 1 61.9706 0.51
  63.9625 O2S- 1 63.9624 0.17
  65.0397 C5H5- 1 65.0397 1.17
  77.9655 NO2S- 1 77.9655 0.35
  78.9733 HNO2S- 1 78.9733 0.03
  79.9812 H2NO2S- 1 79.9812 0.34
  90.035 C6H4N- 1 90.0349 0.41
  91.0553 C7H7- 1 91.0553 0.07
  93.0346 C6H5O- 1 93.0346 0.13
  107.0503 C7H7O- 1 107.0502 0.58
  117.0348 C8H5O- 1 117.0346 2.15
  118.0301 C7H4NO- 1 118.0298 1.89
  119.0502 C8H7O- 1 119.0502 -0.07
  120.0452 C7H6NO- 1 120.0455 -2.39
  130.0299 C8H4NO- 1 130.0298 0.33
  132.0452 C8H6NO- 1 132.0455 -1.95
  147.0564 C8H7N2O- 1 147.0564 0.16
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  61.9706 45932.7 2
  63.9625 241172.5 13
  65.0397 44459.2 2
  77.9655 129949.1 7
  78.9733 795876.9 44
  79.9812 30964.6 1
  90.035 163134.2 9
  91.0553 275963.8 15
  93.0346 575919 32
  107.0503 629823 35
  117.0348 837367.2 46
  118.0301 10043096 558
  119.0502 17972283.3 999
  120.0452 98251.8 5
  130.0299 27129.4 1
  132.0452 49637.3 2
  147.0564 469606.6 26
//