ACCESSION: MSBNK-AAFC-AC000517
RECORD_TITLE: Nivalenol; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+Na]+
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$FOCUSED_ION: BASE_PEAK 335.1087
MS$FOCUSED_ION: PRECURSOR_M/Z 335.1096
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-000i-0009000000-f4c03331ac264f467112
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
335.1087 C15H20O7Na1+ -4.22
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
335.1101 1158184.5 999
//