ACCESSION: MSBNK-Washington_State_Univ-BML00539
RECORD_TITLE: Ajmaline; 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 0.567

CH$NAME: Ajmaline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₂₆N₂O₂
CH$EXACT_MASS: 326.199428
CH$SMILES: CCC1C2CC3C4C5(CC(C2C5O)N3C1O)C6=CC=CC=C6N4C
CH$IUPAC: InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3
CH$LINK: CAS 4360-12-7
CH$LINK: CHEMSPIDER 21474952
CH$LINK: PUBCHEM CID:2073
CH$LINK: INCHIKEY CJDRUOGAGYHKKD-UHFFFAOYSA-N

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 4.178
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 158
MS$FOCUSED_ION: PRECURSOR_M/Z 327.2067
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-052f-0920000000-4d0fe0fd489b46a854c6
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  106.0655 40 56
  107.0743 32 44
  108.079 67 93
  108.084 41 57
  109.0618 41 57
  110.0606 79 110
  110.0937 99 137
  110.0989 55 76
  111.0789 40 56
  115.056 34 47
  116.057 22 31
  117.0604 45 62
  118.0628 64 89
  119.0881 25 35
  120.078 35 49
  124.0716 20 28
  129.0668 30 42
  130.0619 73 101
  131.0712 95 132
  132.0809 78 108
  134.0956 49 68
  136.0675 23 32
  136.0756 35 49
  136.1138 24 33
  138.0927 57 79
  141.0701 24 33
  143.0728 101 140
  144.0797 671 931
  144.116 24 33
  145.0846 66 92
  145.0977 21 29
  146.0946 74 103
  157.0863 156 216
  158.0954 720 999
  158.1283 36 50
  159.0956 32 44
  160.076 27 37
  167.0693 100 139
  167.075 27 37
  168.0784 129 179
  169.0889 103 143
  169.1017 23 32
  170.0949 112 155
  170.1096 27 37
  171.0991 41 57
  172.073 48 67
  172.1096 75 104
  174.0888 63 87
  180.0796 23 32
  181.0863 104 144
  182.0956 262 364
  183.0965 63 87
  183.1071 21 29
  184.1111 168 233
  186.0864 32 44
  193.0852 32 44
  194.0954 276 383
  195.1052 105 146
  195.1194 32 44
  196.0737 22 31
  196.1131 85 118
  197.0754 40 56
  197.1018 24 33
  205.0953 30 42
  207.1007 23 32
  208.108 89 123
  209.1172 54 75
  210.1267 198 275
  211.0933 24 33
  211.1042 27 37
  211.1219 23 32
  212.1076 74 103
  219.1091 22 31
  220.1111 61 85
  221.1134 25 35
  222.1207 40 56
  222.133 33 46
  223.1231 24 33
  224.1347 22 31
  225.1479 21 29
  226.1176 30 42
  233.1174 37 51
  235.124 50 69
  237.1365 39 54
  238.1473 21 29
  239.1516 121 168
  255.1506 26 36
  262.1531 31 43
  263.1514 27 37
  264.1293 26 36
  292.1652 20 28
  327.2027 206 286
//