ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007947
RECORD_TITLE: 1,2,3,4-TETRAHYDRO-1H-PIRIDO(3,4-B)INDOLE-3-CARBOXILIC ACID; 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$NAME: 1,2,3,4-TETRAHYDRO-1H-PIRIDO(3,4-B)INDOLE-3-CARBOXILIC ACID
CH$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: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 200 eV

PK$SPLASH: splash10-0019-9710100000-e25b3af2fb6d225ea3af
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  31 2.03 20
  45 3.79 38
  46 3.66 37
  63 4.45 45
  85 21.44 214
  86 1.23 12
  87 99.99 999
  88 6.28 63
  98 1.02 10
  107 4.95 50
  131 83.73 837
  132 5.42 54
  143 3.16 32
  144 1.1 11
  167 7.76 78
  168 1.12 11
  169 1.48 15
  171 1.08 11
  181 1.28 13
  187 1.79 18
  214 1.08 11
  215 1.08 11
  236 4.63 46
  268 1.68 17
  272 1.1 11
  274 1.16 12
  286 8.02 80
  298 1.41 14
  310 1.13 11
  322 2.37 24
  336 2.25 23
  354 1.35 14
  360 1.76 18
  372 1.71 17
  398 1.05 11
  401 1.86 19
  407 1.23 12
  409 1.48 15
  421 1.14 11
  428 1.16 12
  491 1.86 19
  498 1.41 14
  499 6.69 67
//