MassBank Record: MSBNK-Keio_Univ-KO003255
ACCESSION: MSBNK-Keio_Univ-KO003255
RECORD_TITLE: Isoquinoline; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID I067
CH$NAME: Isoquinoline
CH$NAME: Benzo[c]pyridine
CH$NAME: 2-Benzazine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H7N
CH$EXACT_MASS: 129.05785
CH$SMILES: c(c2)cc(c1)c(c2)cnc1
CH$IUPAC: InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H
CH$LINK: CAS
119-65-3
CH$LINK: CHEBI
16092
CH$LINK: CHEMPDB ISQ
CH$LINK: KEGG
C06323
CH$LINK: NIKKAJI
J43.394B
CH$LINK: PUBCHEM
SID:8559
CH$LINK: INCHIKEY
AWJUIBRHMBBTKR-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID2047644
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 130
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0fb9-7900000000-c5e6dca63fceb0eb257a
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
46.000 39604.0 1
51.000 113861.5 3
62.500 14851.5 1
64.700 29703.0 1
66.900 54455.5 1
67.500 29703.0 1
70.100 39604.0 1
71.300 128713.0 3
75.000 59406.0 1
77.000 40663407.0 999
78.000 14851.5 1
80.700 14851.5 1
85.300 19802.0 1
91.000 113861.5 3
95.200 2970300.0 73
100.900 603961.0 15
102.000 2792082.0 69
103.200 31920824.0 784
104.400 34653.5 1
119.000 59406.0 1
127.900 1668318.5 41
128.800 163366.5 4
130.100 15777243.5 388
146.400 108911.0 3
//