MassBank Record: MSBNK-Keio_Univ-KO002976
ACCESSION: MSBNK-Keio_Univ-KO002976
RECORD_TITLE: Gramine; LC-ESI-QQ; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 175
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-0900000000-a15c86c98c024930425a
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
41.200 59406.0 2
46.000 1158417.0 34
56.100 24752.5 1
57.100 94059.5 3
62.600 9901.0 1
70.200 133663.5 4
70.400 24752.5 1
72.200 24752.5 1
76.900 133663.5 4
83.000 24752.5 1
83.400 39604.0 1
86.100 79208.0 2
88.200 242574.5 7
95.600 14851.5 1
98.700 14851.5 1
101.700 123762.5 4
103.100 816832.5 24
104.600 29703.0 1
106.000 24752.5 1
127.800 311881.5 9
130.100 34460430.5 999
145.900 39604.0 1
158.400 84158.5 2
//
system version 2.2.6-SNAPSHOT