MassBank Record: AC000371

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Deoxynivalenol-3-glucoside; LC-APCI-ITFT; MS2; CE: 55; R=17500; [M+FA]-

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

ACCESSION: AC000371
RECORD_TITLE: Deoxynivalenol-3-glucoside; LC-APCI-ITFT; MS2; CE: 55; R=17500; [M+FA]-
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE)
AC$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$FOCUSED_ION: BASE_PEAK 59.0121
MS$FOCUSED_ION: PRECURSOR_M/Z 503.177
MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-0adr-7940000000-b2c67ab67ca726c20e0f
PK$ANNOTATION: 135.0441 C8H7O2+ -7.76
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  57.033 21088.146484375 35
  59.0121 584857.375 999
  71.012 297641.875 507
  72.9911 20969.8125 34
  73.0278 27030.724609375 45
  83.0122 23882.896484375 39
  85.0281 105492.8046875 179
  87.0073 19101.197265625 31
  89.023 142136.4375 242
  95.0123 34887.8828125 58
  101.0225 78398.671875 133
  107.0489 18779.490234375 31
  113.0225 52053.6171875 88
  121.0641 28429.09765625 47
  122.0351 31076.91796875 52
  123.0437 82504.9296875 140
  125.0591 22557.783203125 37
  135.0451 30929.8046875 51
  137.0594 23477.712890625 39
  149.0587 32036.40625 53
  150.0297 56359.44140625 95
  159.0815 24408.91015625 40
  160.053 58823.94921875 99
  161.0588 28564.587890625 47
  163.0743 65442.1640625 110
  171.0815 28746.78515625 48
  172.053 32234.306640625 54
  173.0608 102923.515625 174
  175.0765 173596.296875 295
  177.0921 38808.03125 65
  186.0661 43547.296875 73
  187.0741 97493.140625 165
  188.0479 22505.607421875 37
  189.0538 39380.59375 66
  189.0902 85867.046875 145
  190.0612 47247.66796875 79
  191.1078 35746.3125 60
  199.0765 110541.09375 188
  201.0921 65151.3046875 110
  202.0635 55263.1953125 93
  203.0685 36466.6015625 61
  205.087 57809.60546875 97
  211.0765 20310.375 33
  214.0635 87945.3828125 149
  217.087 182121.671875 310
  219.1027 53436.5234375 90
  229.087 161141.53125 274
  247.0976 44830.43359375 75
  265.1081 21751.61328125 36
//