ACCESSION: MSBNK-Boise_State_Univ-BSU00003
RECORD_TITLE: Veratrosine; LC-ESI-TOF; MS2; CE: 60 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 an ethanol extract of Veratrum californicum. Separation was accomplished with reversed-phase high performance chromatography.

CH$NAME: Veratrosine
CH$NAME: (10xi,25xi)-23-hydroxy-14,15,16,17-tetradehydroveratraman-3-yl hexopyranoside
CH$COMPOUND_CLASS: Natural Product; Alkaloid; Glycoside
CH$FORMULA: C₃₃H₄₉NO₇
CH$EXACT_MASS: 571.35090
CH$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@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O
CH$IUPAC: InChI=1S/C33H49NO7/c1-16-11-26(36)28(34-14-16)18(3)21-7-8-22-23-6-5-19-12-20(9-10-33(19,4)25(23)13-24(22)17(21)2)40-32-31(39)30(38)29(37)27(15-35)41-32/h5,7-8,16,18,20,23,25-32,34-39H,6,9-15H2,1-4H3/t16-,18-,20-,23-,25-,26+,27+,28-,29+,30-,31+,32+,33-/m0/s1
CH$LINK: CAS 475-00-3
CH$LINK: CHEMSPIDER 9730
CH$LINK: PUBCHEM CID:23616879
CH$LINK: INCHIKEY WXQHVBNTINGJJR-NIFRNHPISA-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$FOCUSED_ION: PRECURSOR_M/Z 572.0
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0920100000-8651467a6947052b4486
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  84.1 8514 161
  85.1 1990 38
  87.0 1086 21
  97.0 907 17
  99.0 621 12
  102.1 1378 26
  105.1 1079 20
  107.1 1487 28
  109.0 595 11
  114.1 24670 466
  115.1 1090 21
  117.1 632 12
  119.1 923 17
  121.1 1605 30
  124.1 14061 266
  125.1 1132 21
  127.0 5420 102
  129.1 1547 29
  131.1 33515 634
  132.1 3012 57
  133.1 22268 421
  134.1 1795 34
  141.1 716 14
  142.1 25511 482
  144.1 972 18
  146.1 3220 61
  147.1 1862 35
  155.1 3885 73
  156.1 1594 30
  157.1 41920 793
  158.1 4339 82
  159.1 43767 828
  160.1 4189 79
  161.1 600 11
  167.1 896 17
  168.1 881 17
  169.1 16537 313
  170.1 2185 41
  171.1 38341 725
  172.1 3981 75
  173.1 1672 32
  179.1 592 11
  181.1 5711 108
  182.1 1398 26
  183.1 15359 290
  184.1 2181 41
  185.1 3474 66
  193.1 1672 32
  194.1 562 11
  195.1 6745 128
  196.1 1357 26
  197.1 5008 95
  198.1 746 14
  206.1 793 15
  207.1 3659 69
  208.1 873 17
  209.1 3399 64
  210.1 570 11
  211.1 8018 152
  212.1 1334 25
  219.1 830 16
  220.1 882 17
  221.1 5273 100
  222.1 1248 24
  223.1 1604 30
  233.1 1654 31
  234.1 896 17
  235.1 5376 102
  236.2 1189 22
  237.2 841 16
  247.1 1228 23
  248.2 1608 30
  249.2 2289 43
  250.2 552 10
  251.2 559 11
  258.1 904 17
  261.2 572 11
  262.2 4310 81
  263.2 1347 25
  275.2 730 14
  277.2 25101 475
  278.2 4406 83
  279.2 804 15
  293.2 715 14
  295.2 6143 116
  296.2 1133 21
  301.2 670 13
  392.3 640 12
  443.2 765 14
  457.3 52835 999
  458.3 13605 257
  459.3 1366 26
  471.3 555 10
  495.3 646 12
  537.3 786 15
  554.3 6340 120
  555.3 1958 37
  572.4 2056 39
  573.4 627 12
//