MassBank Record: AC000513



 Nivalenol; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000513
RECORD_TITLE: Nivalenol; LC-ESI-ITFT; MS2; CE: 10; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10(NCE) AC$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 313.1263 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: splash10-01r2-0492000000-6de6ff7a5c8fae18f7e7 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 109.0649 C7H9O1+ 0.94 125.0593 C7H9O2+ -3.26 137.0594 C8H9O2+ -2.25 153.0538 C8H9O3+ -5.34 159.08 C11H11O1+ -2.83 161.0956 C11H13O1+ -3.12 163.0739 C10H11O2+ -8.95 173.0957 C12H13O1+ -2.32 175.0747 C11H11O2+ -3.77 177.0899 C11H13O2+ -6.28 179.0696 C10H11O3+ -3.74 181.0859 C10H13O3+ -0.12 185.0962 C13H13O1+ 0.53 189.0903 C12H13O2+ -3.77 201.0904 C13H13O2+ -3.04 203.1064 C13H15O2+ -1.3 205.0857 C12H13O3+ -1.08 213.0892 C14H13O2+ -8.5 219.1005 C13H15O3+ -4.9 229.0844 C14H13O3+ -6.64 231.1005 C14H15O3+ -4.65 247.096 C14H15O4+ -1.96 249.1106 C14H17O4+ -6.17 259.0959 C15H15O4+ -2.25 265.1056 C14H17O5+ -5.45 267.1218 C14H19O5+ -3.36 277.1064 C15H17O5+ -2.33 283.1166 C14H19O6+ -3.56 295.1164 C15H19O6+ -4.09 313.1263 C15H21O7+ -5.97 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 109.0648 3803.61474609375 44 125.0597 15894.6328125 189 137.0597 8757.1015625 103 153.0546 4364.9892578125 51 159.0804 5233.55810546875 61 161.0961 4214.60302734375 49 163.0754 3198.076171875 37 173.0961 8451.4814453125 100 175.0754 29696.744140625 354 177.091 5323.95068359375 62 179.0703 10279.546875 122 181.0859 2766.102783203125 32 185.0961 5449.13232421875 64 189.091 11679.9423828125 138 201.091 19137.271484375 228 203.1067 4946.15869140625 58 205.0859 15891.509765625 189 213.091 9623.3037109375 114 219.1016 3925.568359375 45 229.0859 11054.5458984375 131 231.1016 20731.615234375 247 247.0965 23853.021484375 284 248.8989 22554.43359375 268 249.1121 12425.8896484375 147 259.0965 12939.71484375 153 265.107 13162.7861328125 156 266.9101 19250.4375 229 267.1227 3122.103271484375 36 277.107 21030.986328125 250 283.1176 4876.42919921875 57 295.1176 41714.69921875 498 296.1222 3736.8251953125 43 313.1282 83553.265625 999 //

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