ACCESSION: MSBNK-AAFC-AC000045
RECORD_TITLE: Aflatoxin M1; LC-ESI-ITFT; MS2; CE: 35; 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 35(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$FOCUSED_ION: BASE_PEAK 273.0743
MS$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$SPLASH: splash10-00di-0093000000-9a7cb4a9cbd174a1da6e
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  255.0639 C15H11O4+ -5.02
  257.0796 C15H13O4+ -4.79
  258.0512 C14H10O5+ -4.12
  259.0589 C14H11O5+ -4.59
  273.0743 C15H13O5+ -5.28
  283.0588 C16H11O5+ -4.56
  285.0382 C15H9O6+ -4.03
  287.0535 C15H11O6+ -5.23
  301.0692 C16H13O6+ -4.82
  329.064 C17H13O7+ -4.75
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  255.0652 455362.5625 39
  257.0808 1105899.5 96
  258.0523 438811.59375 37
  259.0601 4423051.0 387
  273.0757 11381348.0 999
  283.0601 1142120.5 99
  285.0393 676930.1875 58
  287.055 507426.28125 43
  301.0707 3290765.5 288
  329.0656 4280785.0 375
//