MassBank Record: BSU00002



 Cyclopamine; LC-ESI-TOF; MS2; CE: 50 V 
Mass Spectrum
Chemical Structure

ACCESSION: BSU00002
RECORD_TITLE: Cyclopamine; LC-ESI-TOF; MS2; CE: 50 V
DATE: 2016.01.19 (Created 2012.12.18, modified 2013.07.16)
AUTHORS: Chandler, C. and Habig, J. Boise State University
LICENSE: CC BY-SA
COPYRIGHT: Chandler, C., Habig, J. and McDougal O. Boise State University
COMMENT: Data obtained from a cyclopamine standard purchased from Logan Natural Products, Logan, Utah USA.

CH$NAME: Cyclopamine CH$NAME: 11-deoxojervine CH$NAME: (3beta,22S,23R)-17,23-Epoxyveratraman-3-ol CH$COMPOUND_CLASS: Natural Product; Alkaloid CH$FORMULA: C27H41NO2 CH$EXACT_MASS: 411.31372 CH$SMILES: CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5CC4=C3C)C)O)C)NC1 CH$IUPAC: InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1 CH$LINK: CAS 4449-51-8 CH$LINK: CHEMSPIDER 391275 CH$LINK: KEGG C10798 CH$LINK: KNAPSACK C00002245 CH$LINK: NIKKAJI J15.137H CH$LINK: PUBCHEM 12981
AC$INSTRUMENT: Bruker maXis ESI-QTOF AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_M/Z 412.3 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0bt9-0910000000-9c8c58860a0fadd33800 PK$NUM_PEAK: 100 PK$PEAK: m/z int. rel.int. 67.1 996 29 81.1 1626 47 84.1 3012 87 85.1 2434 70 93.1 1034 30 96.1 1039 30 102.1 2334 67 105.1 1791 52 107.1 2824 82 109.1 25019 723 110.1 2155 62 112.1 1817 53 114.1 23944 692 115.1 1409 41 119.1 3802 110 121.1 3241 94 124.1 1738 50 125.1 925 27 126.1 10185 295 127.1 879 25 129.1 1117 32 131.1 5209 151 133.1 20975 607 134.1 2073 60 135.1 5153 149 140.1 6402 185 143.1 9554 276 144.1 1549 45 145.1 30697 888 146.1 3414 99 147.1 9348 270 148.1 1074 31 149.1 1660 48 150.1 1599 46 151.1 2633 76 155.1 3688 107 156.1 1907 55 157.1 34548 999 158.1 4548 132 159.1 29706 859 160.1 3578 103 161.1 11529 333 162.1 1281 37 163.1 2758 80 167.1 838 24 169.1 5590 162 170.1 1295 37 171.1 19552 565 172.1 2831 82 173.1 11400 330 174.1 1483 43 175.1 1981 57 177.1 903 26 181.1 2000 58 182.1 1328 38 183.1 7538 218 184.1 2062 60 185.1 8414 243 186.1 1277 37 187.1 2641 76 195.1 4841 140 196.1 1936 56 197.1 8763 253 198.1 1615 47 199.1 4771 138 200.2 955 28 201.2 887 26 207.1 1009 29 209.1 3897 113 210.1 1194 35 211.1 6018 174 212.2 974 28 213.2 12177 352 214.2 1848 53 221.1 1083 31 222.1 980 28 223.1 2726 79 224.2 878 25 225.2 2094 61 227.2 918 27 235.1 1483 43 237.2 2445 71 239.2 2158 62 249.2 1048 30 251.2 2010 58 253.2 2741 79 264.2 949 27 269.2 976 28 279.2 3458 100 280.2 957 28 281.2 1202 35 287.2 1457 42 295.2 2005 58 297.2 1490 43 321.2 4482 130 322.2 1298 38 377.3 1510 44 394.3 1899 55 412.3 3904 113 413.3 1136 33 //