MassBank Record: MSBNK-Keio_Univ-KO002977
ACCESSION: MSBNK-Keio_Univ-KO002977
RECORD_TITLE: Gramine; 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 G041
CH$NAME: Gramine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H14N2
CH$EXACT_MASS: 174.11570
CH$SMILES: CN(C)CC1=CNC2=CC=CC=C21
CH$IUPAC: InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3
CH$LINK: CAS
87-52-5
CH$LINK: KEGG
C08304
CH$LINK: NIKKAJI
J10.618F
CH$LINK: PUBCHEM
SID:10502
CH$LINK: INCHIKEY
OCDGBSUVYYVKQZ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID3058955
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 175
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-1900000000-18494e76b11d09a6db0a
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
46.000 554456.0 36
56.000 29703.0 2
69.900 123762.5 8
77.000 2564359.0 166
84.000 69307.0 4
85.900 34653.5 2
92.000 9901.0 1
95.000 178218.0 12
101.200 24752.5 2
101.900 232673.5 15
102.900 5524758.0 358
105.200 29703.0 2
105.700 14851.5 1
128.000 886139.5 57
129.500 272277.5 18
130.100 15401005.5 999
146.100 103960.5 7
//
system version 2.2.6-SNAPSHOT