ACCESSION: UF026911
RECORD_TITLE: Harman; APCI-ITFT; MS2; CE: 105; R=60000; [M+H]+;  direct infusion
DATE: 2012.05.29
AUTHORS: Gallampois C, Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: http://massbank.normandata.eu/MassBank/license.html
COPYRIGHT: Copyright (C) 2012
COMMENT: CONFIDENCE standard compound
COMMENT: WANA Internal ID 269
CH$NAME: Harman
CH$NAME: 1-methyl-9H-$b-carboline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H10N2
CH$EXACT_MASS: 182.0844
CH$SMILES: Cc1nccc2c1[nH]c1ccccc21
CH$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$LINK: PUBCHEM CID:5281404
CH$LINK: INCHIKEY PSFDQSOCUJVVGF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4444755
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 105 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 1.5 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 237.07869
MS$FOCUSED_ION: PRECURSOR_M/Z 183.09167
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  115.0546 285384 999
  116.0498 2477.6 8
  128.0624 4488.4 15
  129.0702 9937.8 34
  134.0605 1372.7 4
  139.0547 1332.5 4
  140.0499 7597.6 26
  141.0578 7576.1 26
  142.0656 43478.1 152
  153.0704 4589.7 16
  154.0656 5835.1 20
  155.0735 2856.3 9
  156.0813 4958.3 17
  166.0657 3143.7 11
  167.061 5348.5 18
  167.0736 2374.2 8
  168.0687 54159.6 189
  181.0766 5411.4 18
  182.0844 38876.1 136
  183.0922 166232 581
  185.0714 1207 4
