MassBank Record: AC000514



 Nivalenol; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //

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