MassBank Record: KO002978

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Gramine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+

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

ACCESSION: KO002978
RECORD_TITLE: Gramine; LC-ESI-QQ; MS2; CE:50 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: 174.1157
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: COMPTOX DTXSID3058955
CH$LINK: INCHIKEY OCDGBSUVYYVKQZ-UHFFFAOYSA-N
CH$LINK: KEGG C08304
CH$LINK: NIKKAJI J10.618F
CH$LINK: PUBCHEM SID:10502

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 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 175
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-9600000000-ad30c2cd79b87e7cf3d8
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  46.0 262376.0 39.0
  55.9 14851.5 2.0
  72.8 49505.0 7.0
  76.9 6717830.0 999.0
  79.4 9901.0 1.0
  95.3 341584.0 51.0
  101.0 64356.5 10.0
  102.1 356436.0 53.0
  102.9 2757430.0 410.0
  128.2 381188.0 57.0
  129.2 44554.5 7.0
  130.0 1960400.0 292.0
//