MassBank Record: AC000365

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Deoxynivalenol-3-glucoside; LC-APCI-ITFT; MS2; CE: 40; R=17500; [M+H]+

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

ACCESSION: AC000365
RECORD_TITLE: Deoxynivalenol-3-glucoside; LC-APCI-ITFT; MS2; CE: 40; 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$EXACT_MASS: 458.17879
CH$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: INCHIKEY PUMXWMGECQIOGB-SMSDQXDJSA-N
CH$LINK: CAS 131180-21-7
CH$LINK: PUBCHEM CID:71312510
CH$LINK: CHEMSPIDER 159174
CH$LINK: COMPTOX DTXSID10891865

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$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: SPRAY_CURRENT 3.5
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.2
AC$CHROMATOGRAPHY: NAPS_RTI 465
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 189.092
MS$FOCUSED_ION: PRECURSOR_M/Z 459.1855
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-002r-2940000000-fbb0e341d88620975f11
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  79.0548 C6H7+ 7.13
  83.0498 C5H7O1+ 7.87
  91.0546 C7H7+ 4.0
  93.0704 C7H9+ 5.5
  95.05 C6H7O1+ 8.98
  97.0291 C5H5O2+ 7.17
  97.0654 C6H9O1+ 6.2
  105.0704 C8H9+ 4.87
  107.0491 C7H7O1+ -0.43
  109.0292 C6H5O2+ 7.3
  109.0647 C7H9O1+ -0.9
  111.0448 C6H7O2+ 6.7
  117.07 C9H9+ 0.96
  119.0866 C9H11+ 8.9
  121.0659 C8H9O1+ 9.1
  123.0446 C7H7O2+ 4.42
  123.0808 C8H11O1+ 2.84
  125.0601 C7H9O2+ 3.13
  127.0401 C6H7O3+ 8.93
  127.0754 C7H11O2+ 0.31
  129.0701 C10H9+ 1.64
  131.0866 C10H11+ 8.09
  133.0648 C9H9O1+ 0.02
  133.1012 C10H13+ 0.06
  135.0806 C9H11O1+ 1.11
  137.0604 C8H9O2+ 5.05
  143.0861 C11H11+ 3.91
  145.0659 C10H9O1+ 7.6
  145.1008 C11H13+ -2.7
  147.0804 C10H11O1+ -0.34
  149.0595 C9H9O2+ -1.4
  149.0958 C10H13O1+ -2.03
  151.0383 C8H7O3+ -4.41
  153.0549 C8H9O3+ 1.84
  157.101 C12H13+ -1.22
  159.0807 C11H11O1+ 1.57
  159.1168 C12H15+ -0.28
  161.0595 C10H9O2+ -1.29
  161.0961 C11H13O1+ -0.01
  162.0682 C10H10O2+ 4.11
  163.0749 C10H11O2+ -2.82
  165.0913 C10H13O2+ 1.74
  167.0863 C13H11+ 4.55
  171.0796 C12H11O1+ -4.97
  173.0964 C12H13O1+ 1.72
  175.0751 C11H11O2+ -1.49
  175.112 C12H15O1+ 1.4
  177.0921 C11H13O2+ 6.14
  185.0968 C13H13O1+ 3.77
  187.0761 C12H11O2+ 3.96
  187.1125 C13H15O1+ 3.99
  189.092 C12H13O2+ 5.22
  191.1059 C12H15O2+ -4.0
  197.0971 C14H13O1+ 5.06
  198.0692 C13H10O2+ 8.41
  201.0909 C13H13O2+ -0.56
  203.1081 C13H15O2+ 7.07
  213.0911 C14H13O2+ 0.41
  215.1081 C14H15O2+ 6.68
  219.1011 C13H15O3+ -2.16
  221.1175 C13H17O3+ 1.24
  231.1026 C14H15O3+ 4.44
  233.1183 C14H17O3+ 4.61
  249.1129 C14H17O4+ 3.07
  251.1282 C14H19O4+ 1.64
  261.1141 C15H17O4+ 7.52
  279.1249 C15H19O5+ 7.89
  297.1323 C15H21O6+ -3.23
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  55.0188 3292.225830078125 47
  61.0295 3470.924072265625 50
  61.7987 2200.700927734375 31
  69.0343 30670.275390625 455
  79.0542 12054.953125 178
  81.0347 5071.97265625 74
  81.0707 14241.6201171875 210
  83.0491 3597.45556640625 52
  85.0294 61421.6796875 912
  91.0542 3780.2451171875 55
  93.0699 14230.9140625 210
  95.0491 10837.923828125 160
  97.0284 5506.89892578125 80
  97.0648 19829.728515625 293
  105.0699 4789.83544921875 70
  107.0491 4543.634765625 66
  109.0284 10565.17578125 156
  109.0648 26926.20703125 399
  111.0441 4907.0927734375 71
  117.0699 4063.604248046875 59
  119.0855 3208.607177734375 46
  120.2213 2549.5390625 36
  121.0648 12256.1591796875 181
  123.0441 13180.623046875 194
  123.0804 3106.775146484375 45
  125.0597 39076.1171875 579
  127.039 5936.5546875 87
  127.0754 2990.944580078125 43
  129.0699 3126.005615234375 45
  131.0855 6124.41015625 90
  133.0648 12293.3583984375 181
  133.1012 3971.60595703125 58
  134.9868 2406.017333984375 34
  135.0804 10429.283203125 154
  137.0597 56013.31640625 831
  138.2044 2577.81396484375 37
  143.0855 3497.708740234375 51
  145.0648 4037.71728515625 59
  145.1012 10458.2568359375 154
  147.0804 12572.4921875 185
  149.0597 4967.2451171875 72
  149.0961 5224.56689453125 76
  151.039 3618.66357421875 52
  153.0546 11905.6474609375 176
  157.1012 15753.69921875 233
  159.0804 15616.89453125 231
  159.1168 11650.470703125 172
  161.0597 24310.8828125 360
  161.0709 2426.992919921875 35
  161.0961 21582.61328125 319
  162.0675 3051.263671875 44
  163.0754 5442.36083984375 79
  165.091 18036.728515625 267
  167.0855 3780.6904296875 55
  171.0804 10244.8798828125 151
  173.0961 26657.591796875 395
  175.0754 66051.21875 981
  175.1118 22427.275390625 332
  177.091 37034.30859375 549
  184.4346 2576.1298828125 37
  185.0961 34734.62890625 515
  187.0754 6360.732421875 93
  187.1118 14405.3740234375 213
  189.091 67256.9296875 999
  191.1067 11786.9443359375 174
  197.0961 5501.458984375 80
  198.0675 11857.99609375 175
  201.091 30620.8671875 454
  203.1067 61864.41015625 918
  213.091 35983.16015625 534
  215.1067 16726.8359375 247
  219.1016 42745.25390625 634
  221.1172 3198.21923828125 46
  231.1016 66000.5078125 980
  233.1172 3042.051025390625 44
  249.1121 38760.25390625 575
  251.1278 4274.87451171875 62
  261.0861 2721.173583984375 39
  261.1121 14465.08984375 214
  272.884 2680.428466796875 38
  279.1227 3690.6748046875 53
  290.8311 2839.77978515625 41
  297.1333 5301.3544921875 77
  309.1032 3084.700927734375 44
//