MassBank Record: MSBNK-Waters-WA000911
ACCESSION: MSBNK-Waters-WA000911
RECORD_TITLE: N-Desmethylclozapine; LC-ESI-Q; MS; POS; 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: N-Desmethylclozapine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H17ClN4
CH$EXACT_MASS: 312.11417
CH$SMILES: Clc(c4)cc(N=1)c(c4)Nc(c3)c(ccc3)C1N(C2)CCNC2
CH$IUPAC: InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2
CH$LINK: CAS
6104-71-8
CH$LINK: INCHIKEY
JNNOSTQEZICQQP-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0042616
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.300 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0006-0940000000-181f9099d2cf218c8ed9
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
114 20 20
116 8 8
124 8 8
127 8 8
130 8 8
141 16 16
154 12 12
164 27 27
165 31 31
166 8 8
168 8 8
179 8 8
181 55 55
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191 31 31
192 999 999
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200 20 20
202 12 12
203 8 8
205 8 8
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208 55 55
209 20 20
215 12 12
216 12 12
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218 8 8
219 8 8
220 12 12
221 8 8
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227 63 63
228 35 35
229 31 31
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232 12 12
233 12 12
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241 12 12
242 16 16
243 27 27
244 12 12
245 8 8
253 8 8
254 12 12
255 12 12
256 24 24
258 8 8
268 16 16
270 31 31
272 12 12
313 12 12
//