ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007946
RECORD_TITLE: 6,6'-DIBROMOINDIGOTIN; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: FUJISE Y, HAMAMATSU UNIV. SCHOOL OF MEDICINE
LICENSE: CC BY-NC-SA

CH$NAME: 6,6'-DIBROMOINDIGOTIN
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₈Br₂N₂O₂
CH$EXACT_MASS: 417.89525
CH$SMILES: C1=CC2=C(C=C1Br)N/C(=C/3\C(=O)C4=C(N3)C=C(C=C4)Br)/C2=O
CH$IUPAC: InChI=1S/C16H8Br2N2O2/c17-7-1-3-9-11(5-7)19-13(15(9)21)14-16(22)10-4-2-8(18)6-12(10)20-14/h1-6,19-20H/b14-13+
CH$LINK: INCHIKEY ZVAPIIDBWWULJN-BUHFOSPRSA-N

AC$INSTRUMENT: JEOL JMS-D-300
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 200 eV

PK$SPLASH: splash10-0059-9010300000-51c36a54e74c5daaf276
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  79 99.99 999
  81 99.37 994
  209 6.55 66
  211 7.24 72
  223 8.84 88
  225 10.24 102
  237 1.63 16
  239 1.88 19
  404 0.98 10
  406 2.14 21
  418 14.84 148
  419 1.37 14
  420 31.62 316
  421 4.16 42
  422 16.07 161
//