ACCESSION: MSBNK-Keio_Univ-KO002974
RECORD_TITLE: Gramine; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-001i-0900000000-7ddf4cc8719b5bb02438
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  45.900 940595.0 18
  60.100 14851.5 1
  71.000 89109.0 2
  74.100 64356.5 1
  78.400 59406.0 1
  78.900 54455.5 1
  83.100 257426.0 5
  85.100 19802.0 1
  88.100 99010.0 2
  89.000 44554.5 1
  96.800 49505.0 1
  98.500 39604.0 1
  101.800 29703.0 1
  103.200 24752.5 1
  107.000 64356.5 1
  110.700 54455.5 1
  115.100 74257.5 1
  120.800 133663.5 3
  122.000 69307.0 1
  129.300 34653.5 1
  130.000 53410944.5 999
  140.400 79208.0 1
  142.800 366337.0 7
  157.300 222772.5 4
  158.000 2346537.0 44
  175.100 17009918.0 318
//