ACCESSION: MSBNK-Boise_State_Univ-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$SMILES: C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5CC4=C3C)C)O)C)NC1
CH$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 CID:442972
CH$LINK: INCHIKEY QASFUMOKHFSJGL-LAFRSMQTSA-N
CH$LINK: COMPTOX DTXSID6043709

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
//