ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001412
RECORD_TITLE: AFLATOXIN B1; 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$NAME: AFLATOXIN B1
CH$NAME: 2,3,6AALPHA
CH$NAME: 9AALPHA-TETRAHYDRO-4-METHOXYCYCLOPENTA(C)FURO(3',2':4,5)FURO(2,3-H)(1)BENZOPYRAN-1,11-DIONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₁₂O₆
CH$EXACT_MASS: 312.06339
CH$SMILES: COc(c1)c(C5=4)c(OC(=O)C(C(=O)CC5)4)c(C32)c(OC(OC=C3)2)1
CH$IUPAC: InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3
CH$LINK: INCHIKEY OQIQSTLJSLGHID-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70873006

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$SPLASH: splash10-03di-0098000000-ddc3fa0269c995f2f419
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  199 3 30
  200 1.8 18
  201 1.2 12
  210 0.12 1
  213 4.8 48
  214 1.3 13
  227 8.6 86
  228 1.14 11
  229 2.5 25
  238 2.6 26
  241 8.5 85
  242 0.21 2
  253 1.3 13
  255 7.4 74
  256 12.6 126
  257 0.23 2
  266 2.5 25
  269 10.3 103
  270 2.4 24
  281 0.59 6
  282 1.7 17
  283 11.9 119
  284 22.6 226
  285 0.39 4
  294 2.4 24
  311 2.5 25
  312 99.99 999
  313 2.05 21
  314 3.4 34
//