MassBank Record: MSBNK-Waters-WA002972
ACCESSION: MSBNK-Waters-WA002972
RECORD_TITLE: Hydroquinidine; LC-ESI-Q; MS; POS; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Hydroquinidine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H26N2O2
CH$EXACT_MASS: 326.19943
CH$SMILES: CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O
CH$IUPAC: InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19+,20-/m0/s1
CH$LINK: CAS
1435-55-8
CH$LINK: INCHIKEY
LJOQGZACKSYWCH-LHHVKLHASA-N
CH$LINK: COMPTOX
DTXSID50862110
CH$LINK: PUBCHEM
CID:91503
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 11.190 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 30 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-004r-0916000000-1611cb2fa670425c7127
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
115 31 31
116 82 82
124 12 12
130 8 8
136 12 12
137 43 43
139 12 12
156 24 24
157 31 31
158 20 20
159 12 12
160 43 43
174 39 39
188 90 90
189 999 999
190 141 141
191 8 8
217 266 266
218 31 31
327 983 983
328 212 212
329 24 24
//