ACCESSION: MSBNK-AAFC-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 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$FOCUSED_ION: BASE_PEAK 351.0459
MS$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
//