MassBank Record: AC000046



 Aflatoxin M1; 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: 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, Justin B., and Mark W. Sumarah. Analytical and bioanalytical chemistry 408.12 (2016): 3083-3091.
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
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$CHROMATOGRAPHY: RETENTION_TIME 2.86 AC$CHROMATOGRAPHY: NAPS_RTI 664 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: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-05fr-0090000000-da2baf9057bff9bda49d 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 //