ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003821
RECORD_TITLE: AMINOPYRINE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SASAKI S, TOYOHASHI UNIV. OF TECH.
LICENSE: CC BY-NC-SA

CH$NAME: AMINOPYRINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₇N₃O
CH$EXACT_MASS: 231.13716
CH$SMILES: CN(C)C(=C(C)1)C(=O)N(c(c2)cccc2)N(C)1
CH$IUPAC: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3
CH$LINK: INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7020504

AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0a4i-9100000000-40e7051a3536ae680d1a
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  41 4.9 49
  42 12.9 129
  43 2.9 29
  44 0.24 2
  53 0.9 9
  54 3.9 39
  55 5.9 59
  56 99.99 999
  57 5.9 59
  58 0.9 9
  69 0.9 9
  70 0.59 6
  71 7.9 79
  72 1.9 19
  73 0.4 4
  76 0.19 2
  77 8.4 84
  78 0.4 4
  97 35.9 359
  98 0.39 4
  99 0.9 9
  111 11.9 119
  112 7.9 79
  113 0.04 0
  119 3.9 39
  120 0.4 4
  121 0.4 4
  122 0.09 1
  123 5.9 59
  124 0.9 9
  230 1.9 19
  231 3.59 36
  232 3.9 39
  233 0.9 9
//