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MassBank Record: KO002977

Gramine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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
//

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