ACCESSION: MSBNK-AAFC-AC000031
RECORD_TITLE: Aflatoxin B2; LC-ESI-ITFT; MS2; CE: 50; 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
PUBLICATION: Renaud, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Aflatoxin B2
CH$NAME: (6aR,9aS)-4-Methoxy-2,3,6a,8,9,9a-hexahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₇H₁₄O₆
CH$EXACT_MASS: 314.07902
CH$SMILES: COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5CCO[C@@H]5OC4=C1
CH$IUPAC: InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1
CH$LINK: INCHIKEY WWSYXEZEXMQWHT-WNWIJWBNSA-N
CH$LINK: CAS 7220-81-7
CH$LINK: PUBCHEM CID:2724360
CH$LINK: CHEMSPIDER 2006507
CH$LINK: KNAPSACK C00023617
CH$LINK: COMPTOX DTXSID70222535

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 50(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$CHROMATOGRAPHY: RETENTION_TIME 3.0
AC$CHROMATOGRAPHY: NAPS_RTI 859
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 337.0676
MS$FOCUSED_ION: PRECURSOR_M/Z 337.0677
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$SPLASH: splash10-000i-1109000000-41a6fe0e23f7108a7f4a
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  337.0676 C17H14O6Na1+ -1.92
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  54.9536 1987.33837890625 36
  64.9778 2855.9072265625 53
  73.9265 2245.18505859375 41
  80.4636 2053.120361328125 37
  100.7083 2280.326171875 42
  104.3677 2602.251220703125 48
  114.6817 2554.11279296875 47
  174.0745 2777.10009765625 51
  213.5334 2427.788330078125 44
  292.1906 2384.50439453125 44
  337.0682 52834.37109375 999
//