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MassBank Record: WA001388

Metronidazole; LC-ESI-Q; MS; POS; 60 V

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

ACCESSION: WA001388
RECORD_TITLE: Metronidazole; LC-ESI-Q; MS; POS; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Metronidazole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H9N3O3
CH$EXACT_MASS: 171.06439
CH$SMILES: OCCn(c(C)1)c(cn1)[N+1]([O-1])=O
CH$IUPAC: InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3
CH$LINK: CAS 443-48-1
CH$LINK: INCHIKEY VAOCPAMSLUNLGC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2020892

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 7.600 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 60 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-004i-0900000000-848cbef87fd9634677b7
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  100 47 47
  103 12 12
  105 35 35
  108 51 51
  110 8 8
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  112 20 20
  115 59 59
  116 12 12
  117 8 8
  121 47 47
  122 86 86
  123 141 141
  125 8 8
  128 999 999
  129 27 27
  132 16 16
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  138 8 8
  141 31 31
  148 8 8
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  151 12 12
  152 27 27
  159 12 12
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  172 16 16
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  178 8 8
  179 8 8
  185 8 8
  190 8 8
  191 8 8
//

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