ACCESSION: MSBNK-AAFC-AC000044
RECORD_TITLE: Aflatoxin M1; LC-ESI-ITFT; MS2; CE: 30; 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, 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$NAME: Aflatoxin M1
CH$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 30(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$FOCUSED_ION: BASE_PEAK 329.064
MS$FOCUSED_ION: PRECURSOR_M/Z 329.065
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$SPLASH: splash10-00b9-0098000000-7303f0672e1210f22fe8
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  257.0796 C15H13O4+ -4.79
  259.0588 C14H11O5+ -4.98
  273.0743 C15H13O5+ -5.28
  283.0588 C16H11O5+ -4.56
  285.0381 C15H9O6+ -4.38
  287.0537 C15H11O6+ -4.53
  301.0692 C16H13O6+ -4.82
  329.064 C17H13O7+ -4.75
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  257.0808 752702.25 79
  259.0601 3224458.25 344
  273.0757 7826783.5 837
  283.0601 893865.3125 94
  285.0393 557980.875 58
  287.055 694416.6875 73
  301.0707 4070867.5 435
  329.0656 9329841.0 999
//