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MassBank Record: WA000116

Pyrazolynate; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

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

ACCESSION: WA000116
RECORD_TITLE: Pyrazolynate; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
DATE: 2016.01.19 (Created 2007.08.01, modified 2012.05.21)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Pyrazolynate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H16Cl2N2O4S
CH$EXACT_MASS: 438.02078
CH$SMILES: Cc(c3)ccc(c3)S(=O)(=O)Oc(n(C)2)c(c(C)n2)C(=O)c(c1)c(Cl)cc(Cl)c1
CH$IUPAC: InChI=1S/C19H16Cl2N2O4S/c1-11-4-7-14(8-5-11)28(25,26)27-19-17(12(2)22-23(19)3)18(24)15-9-6-13(20)10-16(15)21/h4-10H,1-3H3
CH$LINK: CAS 58011-68-0
CH$LINK: INCHIKEY ASRAWSBMDXVNLX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1058133

AC$INSTRUMENT: QuattroPremier XE, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 439.17
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-05fu-3900100000-91258dd5f3238cd9d839
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  90 686 686
  92 12 12
  139 8 8
  155 921 921
  156 20 20
  173 999 999
  174 31 31
  249 35 35
  267 16 16
  327 12 12
  403 16 16
  439 208 208
  440 12 12
//

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