MassBank Record: AC000020



 Aflatoxin B1; LC-ESI-ITFT; MS2; CE=50; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000020
RECORD_TITLE: Aflatoxin B1; LC-ESI-ITFT; MS2; CE=50; 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
PUBLICATION: Renaud, Justin B., and Mark W. Sumarah. Analytical and bioanalytical chemistry 408.12 (2016): 3083-3091.
COMMENT: CONFIDENCE commercial standard

CH$NAME: Aflatoxin B1 CH$NAME: (6aR,9aS)-4-Methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C17H12O6 CH$EXACT_MASS: 312.06337 CH$SMILES: COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5C=CO[C@@H]5OC4=C1 CH$IUPAC: InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1 CH$LINK INCHIKEY: OQIQSTLJSLGHID-WNWIJWBNSA-N CH$LINK: CAS 1162-65-8 CH$LINK: PUBCHEM CID:186907 CH$LINK: CHEMSPIDER 162470 CH$LINK: KNAPSACK C00000546
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW GRADIENT 00:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1 AC$CHROMATOGRAPHY: RETENTION_TIME 3.14 AC$CHROMATOGRAPHY: NAPS_RTI 817 AC$CHROMATOGRAPHY: Solvent A H2O 0.1% FA AC$CHROMATOGRAPHY: Solvent B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 285.0744 MS$FOCUSED_ION: PRECURSOR_M/Z 313.0701 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-02gc-0090000000-a86fac03f5142cca8dc4 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 173.0952 C12H13O1+ -5.21 186.0667 C12H10O2+ -4.48 187.0745 C12H11O2+ -4.6 197.0589 C13H9O2+ -4.1 201.0901 C13H13O2+ -4.54 213.0536 C13H9O3+ -4.78 214.0614 C13H10O3+ -4.88 215.0693 C13H11O3+ -4.51 224.0458 C14H8O3+ -4.43 225.0535 C14H9O3+ -4.97 227.0327 C13H7O4+ -5.18 229.05 C13H9O4+ 2.06 229.0849 C14H13O3+ -4.46 241.0484 C14H9O4+ -4.68 242.0562 C14H10O4+ -4.77 243.0641 C14H11O4+ -4.44 252.0406 C15H8O4+ -4.37 253.0485 C15H9O4+ -4.06 257.0797 C15H13O4+ -4.4 269.0432 C15H9O5+ -4.6 270.051 C15H10O5+ -4.68 280.0353 C16H8O5+ -4.69 281.0427 C16H9O5+ -6.18 284.0666 C16H12O5+ -4.63 285.0744 C16H13O5+ -4.71 298.0459 C16H10O6+ -4.27 313.0692 C17H13O6+ -4.64 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 173.0961 145709.96875 36 186.0675 156881.71875 39 187.0754 256237.046875 64 197.0597 146371.875 36 201.091 791420.625 201 213.0546 279577.59375 70 214.0624 1212351.75 308 215.0703 299082.9375 75 224.0468 175842.984375 43 225.0546 160688.90625 40 227.0339 210460.0625 52 229.0495 181774.8125 45 229.0859 743231.8125 188 241.0495 2040365.0 520 242.0574 1713734.625 436 243.0652 687863.125 174 252.0417 458900.59375 116 253.0495 454290.9375 115 257.0808 952699.5625 242 269.0444 2547995.5 650 270.0523 2770389.5 707 280.0366 185588.671875 46 281.0444 139973.171875 34 284.0679 1392432.625 354 285.0757 3912771.0 999 298.0472 957693.4375 243 313.0707 2162258.5 551 //