MassBank Record: MSBNK-Boise_State_Univ-BSU00001
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
//
system version 2.2.4-SNAPSHOT