ACCESSION: MSBNK-AAFC-AC000516
RECORD_TITLE: Nivalenol; LC-ESI-ITFT; MS2; CE: 35; 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 35(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$FOCUSED_ION: BASE_PEAK 175.0747
MS$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$SPLASH: splash10-0570-0930000000-0a01dc2384c36150550b
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  95.0496 C6H7O1+ 4.78
  109.065 C7H9O1+ 1.85
  119.0862 C9H11+ 5.54
  123.0439 C7H7O2+ -1.27
  125.0594 C7H9O2+ -2.46
  131.0857 C10H11+ 1.22
  135.0798 C9H11O1+ -4.81
  137.0596 C8H9O2+ -0.79
  145.0648 C10H9O1+ 0.01
  145.1002 C11H13+ -6.84
  147.0801 C10H11O1+ -2.38
  149.0955 C10H13O1+ -4.04
  157.1007 C12H13+ -3.13
  159.0801 C11H11O1+ -2.2
  161.0598 C10H9O2+ 0.57
  161.0952 C11H13O1+ -5.6
  163.0743 C10H11O2+ -6.5
  173.0953 C12H13O1+ -4.63
  175.0747 C11H11O2+ -3.77
  177.0905 C11H13O2+ -2.89
  185.0956 C13H13O1+ -2.71
  187.0739 C12H11O2+ -7.8
  189.0903 C12H13O2+ -3.77
  191.0689 C11H11O3+ -7.17
  201.0905 C13H13O2+ -2.55
  203.1057 C13H15O2+ -4.75
  205.0854 C12H13O3+ -2.55
  213.0901 C14H13O2+ -4.28
  217.0856 C13H13O3+ -1.48
  219.1004 C13H15O3+ -5.36
  229.0844 C14H13O3+ -6.64
  231.1016 C14H15O3+ 0.11
  247.0949 C14H15O4+ -6.41
  277.106 C15H17O5+ -3.77
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  59.2743 1882.00146484375 62
  69.9229 1955.208740234375 64
  84.96 4364.96875 145
  95.0491 5158.59130859375 172
  109.0648 8756.9609375 293
  119.0855 3021.7412109375 100
  119.2574 2411.399169921875 80
  121.0876 2243.5078125 74
  123.0441 2956.227783203125 98
  125.0597 3696.388916015625 123
  131.0855 2482.406494140625 82
  135.0804 4357.16943359375 145
  136.9783 2221.003173828125 73
  137.0597 11703.0859375 392
  137.6184 2332.140625 77
  145.0648 3508.933349609375 117
  145.1012 5527.79833984375 184
  147.0804 2233.290771484375 74
  149.0961 3301.04150390625 110
  157.1012 3516.401123046875 117
  159.0804 16941.365234375 568
  161.0597 2956.02783203125 98
  161.0961 12533.7265625 420
  163.0754 4840.80810546875 161
  173.0961 12777.9365234375 428
  175.0754 29736.595703125 999
  177.091 11955.7275390625 401
  185.0961 11314.314453125 379
  187.0754 3266.216796875 108
  189.091 3975.826416015625 132
  191.0703 3163.835205078125 105
  192.9106 4669.85986328125 156
  194.4289 2410.941650390625 80
  201.091 13280.9892578125 445
  203.1067 5286.62890625 176
  205.0859 4286.15869140625 143
  210.9192 2520.283203125 83
  213.091 5011.41845703125 167
  217.0859 3347.448486328125 111
  219.1016 3439.229248046875 114
  220.9049 3808.947998046875 127
  229.0859 3285.547119140625 109
  231.1016 4514.59814453125 150
  238.9156 4310.67578125 143
  247.0965 2533.2626953125 84
  248.8992 3760.766845703125 125
  266.9124 3357.677978515625 111
  277.107 3024.72216796875 100
//