ACCESSION: MSBNK-Washington_State_Univ-BML00429
RECORD_TITLE: Hydroquinidine; LC-ESI-QTOF; MS2; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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$FOCUSED_ION: BASE_PEAK 172
MS$FOCUSED_ION: PRECURSOR_M/Z 327.2067
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0079-0930000000-d450d372fa43e755e96b
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  106.0669 21 71
  108.0801 84 284
  110.0956 47 159
  115.0562 26 88
  120.0776 25 85
  124.1108 40 135
  126.1231 21 71
  136.1121 113 383
  138.1263 26 88
  143.0722 72 244
  145.0548 35 119
  154.0622 73 247
  154.0699 23 78
  155.0708 63 213
  160.0763 164 555
  162.0894 25 85
  166.0675 40 135
  167.0693 93 315
  169.0506 57 193
  171.0628 38 129
  172.0751 295 999
  173.0792 30 102
  174.0691 25 85
  174.0846 35 119
  180.0791 67 227
  181.0875 27 91
  182.0906 25 85
  183.063 40 135
  183.0748 26 88
  184.0726 128 433
  186.0888 247 836
  189.0761 28 95
  195.0872 27 91
  196.0701 59 200
  198.0764 25 85
  198.0929 74 251
  200.1034 23 78
  206.0856 22 75
  208.0947 36 122
  210.0825 41 139
  210.0986 72 244
  211.0823 50 169
  212.1087 53 179
  213.1063 26 88
  219.0964 41 139
  223.1046 31 105
  224.1023 21 71
  225.1059 25 85
  227.1157 47 159
  236.1243 22 75
  237.1018 23 78
  238.1171 35 119
  239.1266 29 98
  240.1303 32 108
  251.1174 67 227
  253.1232 54 183
  265.1331 34 115
  266.153 20 68
  277.1491 20 68
  281.1617 24 81
  309.1991 42 142
//