ACCESSION: MSBNK-Waters-WA001391
RECORD_TITLE: Metronidazole; LC-ESI-Q; MS; POS; 15 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 15 V

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

PK$SPLASH: splash10-00di-0900000000-4ed15cdde9e0a2984032
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  102 8 8
  110 8 8
  114 8 8
  117 8 8
  118 8 8
  122 63 63
  128 12 12
  141 20 20
  143 12 12
  172 999 999
  173 78 78
  174 8 8
  177 12 12
  183 20 20
  185 8 8
//