MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP007934
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
//