ACCESSION: MSBNK-AAFC-AC000514
RECORD_TITLE: Nivalenol; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: 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$NAME: Nivalenol
CH$NAME: (3alpha,4beta,7alpha)-3,4,7,15-tetrahydroxy-12,13-epoxytrichothec-9-en-8-one
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₅H₂₀O₇
CH$EXACT_MASS: 312.12089
CH$SMILES: CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)CO
CH$IUPAC: InChI=1S/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3/t7-,9-,10-,11-,12-,13-,14-,15+/m1/s1
CH$LINK: INCHIKEY UKOTXHQERFPCBU-XBXCNEFVSA-N
CH$LINK: CAS 23282-20-4
CH$LINK: PUBCHEM CID:5284433
CH$LINK: CHEMSPIDER 29515
CH$LINK: KNAPSACK C00003167
CH$LINK: COMPTOX DTXSID3021067

AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20(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$CHROMATOGRAPHY: RETENTION_TIME 2.15
AC$CHROMATOGRAPHY: NAPS_RTI 458
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 313.1267
MS$FOCUSED_ION: PRECURSOR_M/Z 313.1276
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$SPLASH: splash10-002b-0591000000-16a617bdfa7f48adfb49
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  95.0493 C6H7O1+ 1.62
  107.0489 C7H7O1+ -2.3
  109.065 C7H9O1+ 1.85
  123.0429 C7H7O2+ -9.4
  125.0595 C7H9O2+ -1.66
  137.0592 C8H9O2+ -3.71
  139.0743 C8H11O2+ -7.62
  145.0649 C10H9O1+ 0.7
  157.101 C12H13+ -1.22
  159.0797 C11H11O1+ -4.71
  161.0591 C10H9O2+ -3.77
  161.0954 C11H13O1+ -4.36
  163.0745 C10H11O2+ -5.27
  173.0953 C12H13O1+ -4.63
  175.0747 C11H11O2+ -3.77
  175.1118 C12H15O1+ 0.26
  177.0902 C11H13O2+ -4.59
  179.0699 C10H11O3+ -2.07
  185.0955 C13H13O1+ -3.25
  187.0749 C12H11O2+ -2.46
  189.0901 C12H13O2+ -4.82
  191.0699 C11H11O3+ -1.94
  191.1068 C12H15O2+ 0.71
  201.0901 C13H13O2+ -4.54
  203.106 C13H15O2+ -3.27
  205.0855 C12H13O3+ -2.06
  207.1008 C12H15O3+ -3.74
  211.0741 C14H11O2+ -5.97
  213.0904 C14H13O2+ -2.87
  217.0862 C13H13O3+ 1.28
  219.1003 C13H15O3+ -5.81
  229.0851 C14H13O3+ -3.59
  231.1003 C14H15O3+ -5.51
  235.0964 C13H15O4+ -0.36
  247.0948 C14H15O4+ -6.82
  249.1113 C14H17O4+ -3.36
  259.0964 C15H15O4+ -0.32
  265.1068 C14H17O5+ -0.93
  277.1063 C15H17O5+ -2.69
  295.1162 C15H19O6+ -4.77
  313.1267 C15H21O7+ -4.69
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  52.3831 1812.242919921875 43
  58.5277 1877.8179931640625 45
  58.6567 1926.25537109375 46
  84.9266 1920.263671875 46
  91.2588 2196.982421875 53
  91.3033 2575.93603515625 62
  95.0491 3336.85546875 81
  107.0491 2574.015625 62
  109.0648 3427.920166015625 84
  123.0441 3071.233642578125 75
  125.0597 15054.2373046875 372
  137.0597 9207.255859375 227
  139.0754 2456.890869140625 59
  145.0648 2921.9140625 71
  157.1012 2360.789794921875 57
  159.0804 4674.63232421875 114
  161.0597 2574.37158203125 62
  161.0961 5205.28173828125 128
  161.7011 2503.41943359375 61
  163.0754 9287.0888671875 229
  173.0961 5572.9189453125 137
  175.0754 33864.125 839
  175.1118 2397.90576171875 58
  177.091 14752.5166015625 364
  179.0703 3558.130126953125 87
  185.0961 12851.8154296875 317
  187.0754 4484.4462890625 110
  189.091 13125.9169921875 324
  191.0703 2675.36181640625 65
  191.1067 3641.887451171875 89
  201.091 17890.29296875 442
  203.1067 12265.609375 303
  205.0859 13280.4091796875 328
  207.1016 3683.369384765625 90
  211.0754 2757.145751953125 67
  213.091 12706.126953125 314
  217.0859 3469.86279296875 85
  219.1016 4071.48388671875 99
  229.0859 11694.904296875 289
  231.1016 19131.234375 473
  235.0965 2563.10986328125 62
  247.0965 16568.556640625 409
  248.8991 22752.400390625 563
  249.1121 15689.75 388
  259.0965 5116.056640625 125
  265.107 9585.740234375 236
  266.9101 22267.134765625 551
  277.107 21761.302734375 538
  295.1176 35537.9609375 880
  313.1282 40313.3203125 999
//