ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007934
RECORD_TITLE: 1,2,3,4-TETRAHYDRO-1H-PIRIDO(3,4-B)INDOLE-3-CARBOXILIC ACID; EI-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$NAME: 1,2,3,4-TETRAHYDRO-1H-PIRIDO(3,4-B)INDOLE-3-CARBOXILIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₂N₂O₂
CH$EXACT_MASS: 216.08988
CH$SMILES: C1[C@H](NCC2=C1C3=CC=CC=C3N2)C(=O)O
CH$IUPAC: InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)/t10-/m0/s1
CH$LINK: INCHIKEY FSNCEEGOMTYXKY-JTQLQIEISA-N
CH$LINK: COMPTOX DTXSID40962491

AC$INSTRUMENT: JEOL JMS-D-300
AC$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$SPLASH: splash10-00kf-1910000000-75a38d01d6b92417004c
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  51 2.58 26
  52 0.97 10
  58 1.72 17
  69 1.06 11
  71 1.58 16
  72 2.08 21
  75 2.08 21
  76 1.86 19
  77 3.41 34
  83 0.98 10
  84 3.47 35
  85 13.28 133
  86 7.85 79
  87 1.04 10
  88 1.02 10
  89 2.72 27
  90 1.97 20
  91 1.16 12
  101 1.77 18
  102 3.05 31
  103 1.53 15
  113 1.61 16
  114 2.14 21
  115 12.45 125
  116 4.97 50
  117 3.79 38
  118 1.22 12
  127 1.03 10
  128 3.92 39
  129 1.19 12
  130 2.43 24
  140 4.12 41
  141 2.81 28
  142 7.34 73
  143 99.99 999
  144 31.63 316
  145 2.98 30
  154 3.71 37
  155 2.88 29
  156 1.96 20
  167 1.32 13
  168 10.15 102
  169 19.1 191
  170 6.09 61
  171 19.66 197
  172 3.5 35
  199 2.71 27
  215 3.12 31
  216 46.29 463
  217 6.23 62
//