MassBank Record: AC000516



 Nivalenol; LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //

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