ACCESSION: MSBNK-AAFC-AC000515
RECORD_TITLE: Nivalenol; LC-ESI-ITFT; MS2; CE: 30; 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 30(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$FOCUSED_ION: BASE_PEAK 175.0744
MS$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$SPLASH: splash10-0fbi-1960000000-8bbac2978881c3672025
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  83.0493 C5H7O1+ 1.85
  85.0285 C4H5O2+ 1.13
  95.049 C6H7O1+ -1.54
  106.0412 C7H6O1+ -1.13
  107.0492 C7H7O1+ 0.5
  109.065 C7H9O1+ 1.85
  123.0437 C7H7O2+ -2.89
  125.0594 C7H9O2+ -2.46
  137.0591 C8H9O2+ -4.44
  145.1009 C11H13+ -2.01
  147.08 C10H11O1+ -3.06
  151.0746 C9H11O2+ -5.03
  153.0536 C8H9O3+ -6.65
  157.1004 C12H13+ -5.04
  159.0798 C11H11O1+ -4.09
  161.0955 C11H13O1+ -3.74
  163.0746 C10H11O2+ -4.66
  173.0956 C12H13O1+ -2.9
  175.0744 C11H11O2+ -5.48
  175.1108 C12H15O1+ -5.45
  177.0904 C11H13O2+ -3.46
  179.0703 C10H11O3+ 0.17
  183.0796 C13H11O1+ -4.64
  185.0958 C13H13O1+ -1.63
  187.075 C12H11O2+ -1.92
  189.0897 C12H13O2+ -6.94
  201.0904 C13H13O2+ -3.04
  203.0701 C12H11O3+ -0.84
  203.1054 C13H15O2+ -6.22
  205.0845 C12H13O3+ -6.93
  207.1015 C12H15O3+ -0.36
  211.074 C14H11O2+ -6.44
  213.0901 C14H13O2+ -4.28
  217.0851 C13H13O3+ -3.79
  219.1006 C13H15O3+ -4.45
  229.0843 C14H13O3+ -7.08
  231.0998 C14H15O3+ -7.68
  235.0955 C13H15O4+ -4.19
  247.0966 C14H15O4+ 0.47
  249.1129 C14H17O4+ 3.07
  265.1088 C14H17O5+ 6.62
  277.1071 C15H17O5+ 0.19
  295.1163 C15H19O6+ -4.43
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  51.1973 2009.8309326171875 57
  52.253 1626.1474609375 45
  64.5777 2498.140380859375 71
  70.3952 2089.890625 59
  83.0491 3852.196533203125 110
  84.9602 2939.6162109375 83
  85.0284 2542.429931640625 72
  95.0491 5266.00439453125 151
  95.4529 2361.418212890625 67
  106.0413 2425.763427734375 69
  107.0491 2723.4912109375 77
  109.0648 4684.68798828125 134
  123.0441 4486.06982421875 128
  125.0597 13629.5693359375 392
  137.0597 11338.013671875 326
  145.1012 4038.868896484375 115
  147.0804 4982.19677734375 142
  151.0754 4047.064453125 115
  153.0546 2245.714599609375 63
  157.1012 4549.13427734375 130
  159.0804 15783.33203125 454
  161.0961 5651.33935546875 162
  161.3143 2377.44140625 67
  163.0754 9781.0625 281
  173.0961 9884.9765625 284
  175.0754 34643.01953125 999
  175.1118 3304.5029296875 94
  177.091 10635.5283203125 306
  179.0703 2682.62451171875 76
  183.0804 2690.560302734375 76
  185.0961 14464.177734375 416
  187.0754 3618.91650390625 103
  189.091 16374.046875 471
  192.9103 3474.040283203125 99
  201.091 18314.0 527
  203.0703 2875.46875 82
  203.1067 11945.421875 343
  205.0859 9238.29296875 265
  207.1016 3209.193115234375 91
  211.0754 3070.717041015625 87
  213.091 5707.32177734375 163
  217.0859 3253.782958984375 92
  219.1016 5170.12646484375 148
  220.9054 4505.6669921875 129
  229.0859 3041.8076171875 86
  231.1016 9747.173828125 280
  235.0965 4294.203125 122
  238.916 4077.670166015625 116
  247.0965 3417.992431640625 97
  248.8998 8464.1806640625 243
  249.1121 2745.83203125 78
  259.0938 3256.096923828125 92
  265.107 3174.639404296875 90
  266.9102 11581.6025390625 333
  277.107 9065.435546875 260
  293.6594 2432.8720703125 69
  295.1176 4257.5390625 121
  301.4916 2322.4384765625 66
//