MassBank Record: MSBNK-Waters-WA002276
ACCESSION: MSBNK-Waters-WA002276
RECORD_TITLE: Alimemazine (oxide); LC-ESI-Q; MS; POS; 75 V
DATE: 2016.01.19 (Created 2007.05.08, modified 2011.09.27)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Alimemazine (oxide)
CH$NAME: sulfoxide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H22N2OS
CH$EXACT_MASS: 314.14528
CH$SMILES: CN(C)CC(C)CN(c21)c(c3)c(ccc3)S(=O)c(cccc2)1
CH$IUPAC: InChI=1S/C18H22N2OS/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)22(21)18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3
CH$LINK: CAS
84-96-8
CH$LINK: INCHIKEY
XZLXDYORQZVLKR-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID40905702
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 14.740 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$SPLASH: splash10-000t-0930000000-0e0e41d3c0dcd2e75c9e
PK$ANNOTATION: m/z type
315 [M+H]+
331 [M+O+H]+
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
100 227 227
101 20 20
106 8 8
109 12 12
116 8 8
124 12 12
129 8 8
130 8 8
131 8 8
136 8 8
144 8 8
147 12 12
152 8 8
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180 858 858
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184 8 8
185 8 8
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187 8 8
195 8 8
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208 8 8
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244 16 16
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255 12 12
270 24 24
331 12 12
//