MassBank Record: MSBNK-Washington_State_Univ-BML00415
ACCESSION: MSBNK-Washington_State_Univ-BML00415
RECORD_TITLE: Hydroquinidine; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.742
CH$NAME: Hydroquinidine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H26N2O2
CH$EXACT_MASS: 326.199428
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: CHEMSPIDER
3523
CH$LINK: PUBCHEM
CID:91503
CH$LINK: INCHIKEY
LJOQGZACKSYWCH-LHHVKLHASA-N
CH$LINK: COMPTOX
DTXSID50862110
AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.452
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 327
MS$FOCUSED_ION: PRECURSOR_M/Z 327.2067
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-004i-0319000000-15f6c2db3deed1ddbb75
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
108.0861 28 13
110.0958 32 15
119.0846 22 10
124.1135 37 18
136.1108 31 15
138.1284 23 11
140.1467 21 10
154.0672 24 11
155.0738 22 10
160.0729 155 73
160.0877 24 11
162.0937 26 12
168.1384 47 22
183.0633 37 18
184.0758 118 56
185.0828 47 22
186.0884 141 67
198.0895 52 25
227.1138 117 55
238.1138 21 10
239.1246 25 12
253.1256 62 29
253.1404 56 27
255.1477 30 14
264.1571 26 12
266.1504 54 26
267.9732 27 13
280.1717 47 22
281.1663 86 41
309.1936 476 225
309.2303 48 23
327.2057 2109 999
//