MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP007947
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
//