ACCESSION: MSBNK-Keio_Univ-KO003106
RECORD_TITLE: Harman; 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 H029

CH$NAME: Harman
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₀N₂
CH$EXACT_MASS: 182.08440
CH$SMILES: CC1=NC=CC2=C1NC3=CC=CC=C23
CH$IUPAC: InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3
CH$LINK: CAS 486-84-0
CH$LINK: KEGG C09209
CH$LINK: NIKKAJI J1.550D
CH$LINK: PUBCHEM SID:11400
CH$LINK: INCHIKEY PSFDQSOCUJVVGF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80197568

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$FOCUSED_ION: PRECURSOR_M/Z 183
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0900000000-ca32c2e8de7f8959e1de
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  63.000 34653.5 16
  67.000 24752.5 12
  77.400 103960.5 48
  81.100 29703.0 14
  87.800 29703.0 14
  94.700 19802.0 9
  106.100 29703.0 14
  113.900 19802.0 9
  115.100 2148517.0 999
  116.200 24752.5 12
  119.300 14851.5 7
  128.700 74257.5 35
  140.800 39604.0 18
  142.100 143564.5 67
  167.100 108911.0 51
  168.000 237624.0 110
  181.300 24752.5 12
  182.200 351485.5 163
  183.400 777228.5 361
//