MassBank Record: KO002975

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Gramine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

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

ACCESSION: KO002975
RECORD_TITLE: Gramine; LC-ESI-QQ; MS2; CE:20 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: 174.11570000000000391082721762359142303466796875
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 20 V

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

PK$SPLASH: splash10-001i-0900000000-8a648696af7414a85f14
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  39.200 49505.0 1
  46.200 1856437.5 39
  63.100 34653.5 1
  64.800 19802.0 1
  70.100 54455.5 1
  72.100 24752.5 1
  73.900 34653.5 1
  75.600 24752.5 1
  80.700 24752.5 1
  82.900 74257.5 2
  84.100 29703.0 1
  84.300 29703.0 1
  85.900 19802.0 1
  88.300 331683.5 7
  92.900 24752.5 1
  93.800 9901.0 1
  96.200 19802.0 1
  97.200 29703.0 1
  101.800 29703.0 1
  112.000 64356.5 1
  115.000 29703.0 1
  116.300 103960.5 2
  121.300 24752.5 1
  125.000 54455.5 1
  128.900 29703.0 1
  130.100 47707968.5 999
  140.400 99010.0 2
  142.600 24752.5 1
  156.900 39604.0 1
  158.100 925743.5 19
  175.300 178218.0 4
//