MassBank Record: MSBNK-Waters-WA001388
ACCESSION: MSBNK-Waters-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
111 411 411
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
134 12 12
138 8 8
141 31 31
148 8 8
149 12 12
151 12 12
152 27 27
159 12 12
160 12 12
163 8 8
167 8 8
169 27 27
172 16 16
176 16 16
178 8 8
179 8 8
185 8 8
190 8 8
191 8 8
//
system version 2.2.8-SNAPSHOT