MassBank Record: MSBNK-Waters-WA001505
ACCESSION: MSBNK-Waters-WA001505
RECORD_TITLE: Chlordiazepoxide; LC-ESI-Q; MS; POS; 75 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Chlordiazepoxide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H14ClN3O
CH$EXACT_MASS: 299.08254
CH$SMILES: CNC(C2)=Nc(c3)c(cc(Cl)c3)C(=[N+1]([O-1])2)c(c1)cccc1
CH$IUPAC: InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3,(H,18,19)
CH$LINK: CAS
58-25-3
CH$LINK: INCHIKEY
ANTSCNMPPGJYLG-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID4046022
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.020 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 75 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0059-0390000000-74ef445345d268f41834
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
104 24 24
105 243 243
106 35 35
107 12 12
118 125 125
119 8 8
124 16 16
126 12 12
128 8 8
130 12 12
131 8 8
132 8 8
138 31 31
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146 8 8
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154 20 20
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156 8 8
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166 47 47
167 31 31
168 12 12
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178 8 8
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191 12 12
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219 63 63
220 71 71
221 12 12
226 16 16
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229 345 345
230 39 39
232 8 8
233 8 8
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254 39 39
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256 39 39
257 39 39
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300 20 20
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//
system version 2.2.6-SNAPSHOT