ACCESSION: MSBNK-Keio_Univ-KO003379
RECORD_TITLE: Metronidazole; LC-ESI-QQ; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2007.09.04, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID M033

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$LINK: KEGG D00409
CH$LINK: INCHIKEY VAOCPAMSLUNLGC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2020892

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 172
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-003r-9500000000-ed02acd36b190c189cc9
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  40.800 19802.0 3
  42.900 133663.5 21
  45.100 440594.5 71
  54.900 84158.5 14
  56.300 301980.5 48
  57.200 113861.5 18
  58.100 19802.0 3
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  66.900 272277.5 44
  69.200 168317.0 27
  71.200 108911.0 17
  72.400 29703.0 5
  76.900 44554.5 7
  79.000 128713.0 21
  80.600 74257.5 12
  81.100 693070.0 111
  82.200 6227729.0 999
  83.300 118812.0 19
  91.200 1212872.5 195
  92.000 44554.5 7
  94.300 69307.0 11
  95.000 326733.0 52
  96.100 34653.5 6
  97.700 193069.5 31
  99.000 54455.5 9
  99.400 24752.5 4
  107.200 29703.0 5
  109.100 415842.0 67
  111.000 569307.5 91
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  119.300 772278.0 124
  128.300 3519805.5 565
  137.200 995050.5 160
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  172.000 34653.5 6
//