MassBank Record: MSBNK-Keio_Univ-KO001031

Harman; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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ACCESSION: MSBNK-Keio_Univ-KO001031
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

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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

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AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

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MS$FOCUSED_ION: PRECURSOR_M/Z 181
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

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PK$SPLASH: splash10-053r-4900000000-a0c45efe16d695cf0465
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  42.000 49505.0 196
  59.000 198020.0 784
  98.900 9901.0 39
  140.000 29703.0 118
  165.300 178218.0 705
  180.300 118812.0 470
  181.300 252475.5 999
//