MassBank Record: MSBNK-Waters-WA002908
ACCESSION: MSBNK-Waters-WA002908
RECORD_TITLE: N-Desmethylmirtazapine; 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$NAME: N-Desmethylmirtazapine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H17N3
CH$EXACT_MASS: 251.14225
CH$SMILES: c(c4)cc(C1)c(n4)N(C3)C([H])(CNC3)c(c2)c(ccc2)1
CH$IUPAC: InChI=1S/C16H17N3/c1-2-6-14-12(4-1)10-13-5-3-7-18-16(13)19-9-8-17-11-15(14)19/h1-7,15,17H,8-11H2/t15-/m1/s1
CH$LINK: CAS
61337-68-6
CH$LINK: INCHIKEY
FGLAMNFOHWVQOH-OAHLLOKOSA-N
CH$LINK: COMPTOX
DTXSID001009942
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.600 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 75 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0002-0920000000-f2a35f7d0b2eb1ae722d
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
105 35 35
107 35 35
110 51 51
115 110 110
116 16 16
117 35 35
119 27 27
121 27 27
129 16 16
130 35 35
131 39 39
132 16 16
133 27 27
141 16 16
152 24 24
153 20 20
158 12 12
165 71 71
166 20 20
167 106 106
168 55 55
169 12 12
178 24 24
179 12 12
180 168 168
181 55 55
182 90 90
183 12 12
191 12 12
192 55 55
193 20 20
194 180 180
195 999 999
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197 27 27
206 31 31
207 67 67
208 20 20
209 360 360
210 39 39
218 12 12
219 43 43
220 20 20
221 39 39
223 39 39
233 12 12
235 47 47
236 12 12
252 74 74
253 12 12
//