ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001414
RECORD_TITLE: AFLATOXINE G1; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HASHIMOTO K, KYOTO COLLEGE OF PHARMACY
LICENSE: CC BY-NC-SA

CH$NAME: AFLATOXINE G1
CH$NAME: 3,4,7AALPHA,10AALPHA-TETRAMYDRO-5METHOXY-1H-12H-FURO(3',2':4,5)FURO(2,3-H)PYRANO(3,4-C)(1)BENZOPYRAN-1,12-DIONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₁₂O₇
CH$EXACT_MASS: 328.05830
CH$SMILES: COc(c3)c(C5=4)c(OC(=O)C(C(=O)OCC5)4)c(c31)C([H])(C([H])=2)C([H])(OC([H])2)O1
CH$IUPAC: InChI=1S/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3/t8-,17+/m0/s1
CH$LINK: INCHIKEY XWIYFDMXXLINPU-WNWIJWBNSA-N

AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-004i-0089000000-f27dbf8b3b07f41e3b55
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  171 2 20
  185 4.1 41
  199 4.4 44
  200 0.31 3
  201 2.5 25
  202 1.8 18
  212 1.1 11
  213 0.82 8
  214 5.2 52
  215 3 30
  216 1.3 13
  226 0.23 2
  227 13 130
  228 9.7 97
  238 2.3 23
  239 0.25 3
  241 11.5 115
  242 5.4 54
  243 3.4 34
  244 0.27 3
  254 1.8 18
  255 7.1 71
  256 10.3 103
  257 0.61 6
  267 2.5 25
  269 3.8 38
  270 6.7 67
  271 0.45 5
  272 3.1 31
  282 2.5 25
  283 3.2 32
  284 1.42 14
  285 5.1 51
  297 14.3 143
  298 4.2 42
  299 0.52 5
  300 16.3 163
  301 2.7 27
  310 5 50
  314 0.26 3
  326 2.8 28
  327 4.6 46
  328 99.99 999
  329 0.59 6
  330 6 60
//