ACCESSION: MSBNK-AAFC-AC000046
RECORD_TITLE: Aflatoxin M1; 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, 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 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$FOCUSED_ION: BASE_PEAK 273.0743
MS$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$SPLASH: splash10-05fr-0090000000-6e8ce3a1e01ea63d1dd2
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  202.0615 C12H10O3+ -4.67
  203.0694 C12H11O3+ -4.28
  213.0536 C13H9O3+ -4.78
  217.085 C13H13O3+ -4.25
  227.0692 C14H11O3+ -4.71
  229.0485 C13H9O4+ -4.49
  230.0563 C13H10O4+ -4.58
  231.0642 C13H11O4+ -4.24
  241.0486 C14H9O4+ -3.85
  245.0797 C14H13O4+ -4.62
  255.064 C15H11O4+ -4.63
  257.0434 C14H9O5+ -4.04
  257.0797 C15H13O4+ -4.4
  258.0512 C14H10O5+ -4.12
  259.0589 C14H11O5+ -4.59
  273.0743 C15H13O5+ -5.28
  283.0589 C16H11O5+ -4.2
  301.0694 C16H13O6+ -4.16
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  202.0624 454268.75 50
  203.0703 616000.75 68
  213.0546 404924.5625 44
  217.0859 594428.75 66
  227.0703 762694.1875 85
  229.0495 2302242.0 259
  230.0574 763274.5 85
  231.0652 605858.375 67
  241.0495 306573.3125 33
  245.0808 322068.09375 35
  255.0652 1076671.875 120
  257.0444 620409.1875 69
  257.0808 747522.375 83
  258.0523 2299233.25 259
  259.0601 3671244.25 414
  273.0757 8826995.0 999
  283.0601 523549.53125 58
  301.0707 418150.625 46
//