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MassBank Record: KO002976

Gramine; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

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

ACCESSION: 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
//

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