ACCESSION: MSBNK-AAFC-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
//