ACCESSION: MSBNK-Boise_State_Univ-BSU00001
RECORD_TITLE: Veratramine; 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 veratramine standard purchased from Logan Natural Products, Logan, Utah USA.

CH$NAME: Veratramine
CH$NAME: (3beta,23R)-14,15,16,17-Tetradehydroveratraman-3,23-diol
CH$COMPOUND_CLASS: Natural Product; Alkaloid
CH$FORMULA: C₂₇H₃₉NO₂
CH$EXACT_MASS: 409.29807
CH$SMILES: C[C@H]1C[C@H]([C@@H](NC1)[C@@H](C)C2=C(C3=C(C=C2)[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4C3)C)O)C)O
CH$IUPAC: InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1
CH$LINK: CAS 60-70-8
CH$LINK: CHEBI 9951
CH$LINK: CHEMSPIDER 5845
CH$LINK: KEGG C10829
CH$LINK: KNAPSACK C00002270
CH$LINK: NIKKAJI J4.805D
CH$LINK: PUBCHEM CID:6070
CH$LINK: INCHIKEY MALFODICFSIXPO-KFKQDBFTSA-N

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$FOCUSED_ION: PRECURSOR_M/Z 410.3
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0960000000-77302b0326a418630a84
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  84.1 12461 32
  105.1 2208 6
  107.1 2394 6
  114.1 40390 105
  115.1 2816 7
  119.1 3122 8
  121.1 2233 6
  124.1 31739 82
  125.1 2905 8
  129.1 2850 7
  131.1 49572 129
  132.1 4865 13
  133.1 81554 212
  134.1 8725 23
  141.1 1570 4
  144.1 1940 5
  145.1 41441 108
  146.1 4421 11
  147.1 5354 14
  151.1 3257 8
  154.1 1568 4
  155.1 10003 26
  156.1 6505 17
  157.1 143020 372
  158.1 17481 45
  159.1 82905 215
  160.1 11221 29
  161.1 2347 6
  167.1 2176 6
  168.1 2768 7
  169.1 46331 120
  170.1 6508 17
  171.1 134721 350
  172.1 18235 47
  173.1 3731 10
  175.1 2015 5
  179.1 1858 5
  180.1 1535 4
  181.1 10257 27
  182.1 4717 12
  183.1 41396 108
  184.1 7101 18
  185.1 6914 18
  192.1 1409 4
  193.1 6170 16
  194.1 2234 6
  195.1 14163 37
  196.1 4474 12
  197.1 15633 41
  198.1 2557 7
  199.1 1506 4
  206.1 3117 8
  207.1 10875 28
  208.1 3128 8
  209.1 8959 23
  210.1 1778 5
  211.1 19727 51
  212.2 3417 9
  219.1 2485 6
  220.1 4278 11
  221.1 13267 34
  222.1 5170 13
  223.1 4101 11
  225.2 1653 4
  233.1 6156 16
  234.1 3148 8
  235.2 13261 34
  236.2 4846 13
  237.2 4596 12
  247.2 6331 16
  248.2 6908 18
  249.2 6605 17
  251.2 2136 6
  261.2 1339 3
  262.2 16113 42
  263.2 4055 11
  265.2 1366 4
  277.2 29461 77
  278.2 6409 17
  280.2 6501 17
  281.2 8268 21
  282.2 1857 5
  295.2 384391 999
  296.2 86672 225
  297.2 10146 26
  309.2 2642 7
  319.2 3763 10
  320.2 2207 6
  333.2 3370 9
  362.3 1851 5
  363.3 1716 4
  375.3 2380 6
  376.3 1392 4
  377.3 1755 5
  392.3 23807 62
  393.3 6937 18
  396.3 2914 8
  410.3 6059 16
  411.3 1871 5
  414.3 9233 24
//