MassBank Record: AC000049



 Aflatoxin M1; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000049
RECORD_TITLE: Aflatoxin M1; 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 commercial standard

CH$NAME: Aflatoxin M1 CH$NAME: (6aR,9aR)-9a-Hydroxy-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: C17H12O7 CH$EXACT_MASS: 328.05828 CH$SMILES: COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C(=C1)O[C@@H]5[C@]4(C=CO5)O CH$IUPAC: InChI=1S/C17H12O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h4-6,16,20H,2-3H2,1H3/t16-,17-/m1/s1 CH$LINK: INCHIKEY MJBWDEQAUQTVKK-IAGOWNOFSA-N CH$LINK: CAS 6795-23-9 CH$LINK: PUBCHEM CID:15558498 CH$LINK: CHEMSPIDER 21169428 CH$LINK: KNAPSACK C00023620 CH$LINK: COMPTOX DTXSID40891797
AC$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 2.8 AC$CHROMATOGRAPHY: NAPS_RTI 750 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 351.0459 MS$FOCUSED_ION: PRECURSOR_M/Z 351.047 MS$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: splash10-0udi-1029000000-9f18d447fba06ff54701 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 209.9811 C8H2O7+ 7.73 295.0571 C15H12O5Na1+ -1.99 323.0517 C16H12O6Na1+ -2.77 351.0459 C17H12O7Na1+ -4.57 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 55.9867 3566.20458984375 40 56.6885 3342.199462890625 37 63.6633 2846.39404296875 31 90.9771 5242.99267578125 59 94.495 3747.638427734375 42 143.1261 3539.9462890625 39 179.3361 3342.482177734375 37 209.9795 4453.765625 50 218.8929 3700.68798828125 41 221.9024 3730.939208984375 42 261.9008 4981.48046875 56 295.0577 4643.1923828125 52 323.0526 6380.2275390625 72 351.0475 86731.515625 999 //