MassBank Record: AC000364

Home Search Record Index

Deoxynivalenol-3-glucoside; LC-APCI-ITFT; MS2; CE: 30; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AC000364
RECORD_TITLE: Deoxynivalenol-3-glucoside; LC-APCI-ITFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Derek Holzscherer, Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Deoxynivalenol-3-glucoside
CH$NAME: (3alpha,7beta,12epsilon)-7,15-Dihydroxy-8-oxo-12,13-epoxytrichothec-9-en-3-yl beta-D-glucopyranoside
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C21H30O11
CH$EXACT_MASS: 458.17878999999999223291524685919284820556640625
CH$SMILES: CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)CO
CH$IUPAC: InChI=1S/C21H30O11/c1-8-3-11-20(6-23,16(28)12(8)24)19(2)4-9(17(32-11)21(19)7-29-21)30-18-15(27)14(26)13(25)10(5-22)31-18/h3,9-11,13-18,22-23,25-28H,4-7H2,1-2H3/t9-,10-,11-,13-,14+,15-,16-,17-,18-,19-,20-,21+/m1/s1
CH$LINK: CAS 131180-21-7
CH$LINK: CHEMSPIDER 159174
CH$LINK: COMPTOX DTXSID10891865
CH$LINK: INCHIKEY PUMXWMGECQIOGB-SMSDQXDJSA-N
CH$LINK: PUBCHEM CID:71312510

AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: SPRAY_CURRENT 3.5
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1
AC$CHROMATOGRAPHY: NAPS_RTI 465
AC$CHROMATOGRAPHY: RETENTION_TIME 2.2
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 231.1024
MS$FOCUSED_ION: PRECURSOR_M/Z 459.1855
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-0012-1590000000-ef297936e2b8381dffa3
PK$ANNOTATION: 79.0548 C6H7+ 7.13
  147.0804 C10H11O1+ -0.34
  159.1168 C12H15+ -0.28
  161.0961 C11H13O1+ -0.01
  165.091 C10H13O2+ -0.07
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  69.0342 22262.87890625 159
  79.0542 5866.05322265625 41
  81.0707 5323.5078125 37
  85.0294 43660.90625 312
  93.0699 4805.11474609375 33
  95.0491 6366.70361328125 44
  97.0284 4456.5537109375 31
  97.0648 12707.85546875 90
  99.0441 5312.275390625 37
  107.0491 6545.66064453125 46
  109.0284 13171.7841796875 93
  109.0648 19480.05859375 139
  121.0648 11513.5517578125 81
  125.0597 45536.99609375 326
  127.039 6226.10986328125 43
  137.0597 41443.4140625 297
  147.0804 5308.9287109375 37
  153.0546 12101.9169921875 86
  159.0804 16206.009765625 115
  159.1168 6134.8359375 43
  161.0597 10714.814453125 76
  161.0961 6558.96875 46
  165.091 24042.29296875 171
  173.0961 20726.27734375 148
  175.0754 52027.97265625 373
  175.1118 11864.8955078125 84
  177.091 33819.30859375 242
  185.0961 15972.6103515625 113
  187.0754 4668.6591796875 32
  187.1118 27395.896484375 196
  189.091 68958.546875 494
  191.1067 4902.119140625 34
  197.0961 5085.55810546875 35
  201.091 23937.708984375 171
  203.1067 89179.3359375 640
  205.0859 11241.076171875 79
  213.091 40061.21484375 287
  215.1067 21995.169921875 157
  217.1223 5613.97998046875 39
  219.1016 80845.0546875 580
  231.1016 139052.171875 999
  233.1172 12886.443359375 91
  243.1042 6063.42919921875 42
  249.1121 136637.859375 981
  251.1278 30815.6015625 220
  261.1121 47071.703125 337
  267.1227 5247.8212890625 36
  279.1227 25399.568359375 181
  297.1333 76178.0859375 546
//