ACCESSION: UF026912
RECORD_TITLE: Harman; APCI-ITFT; MS2; CE: 120; 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 120 (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.
  89.0389 1646.8 4
  115.0546 341220.9 999
  116.0498 6130.2 17
  128.0624 9182.5 26
  129.0702 6412.3 18
  140.0499 14636.7 42
  141.0577 14860.1 43
  141.0704 1609.8 4
  142.0655 22536.4 65
  152.0625 2005 5
  153.0705 3755.7 10
  154.0656 11245.1 32
  155.0608 2822.2 8
  155.0734 3676.9 10
  156.0812 4555.8 13
  167.0609 5031.6 14
  167.0734 2063 6
  168.0687 48787.4 142
  181.0766 15559 45
  182.0844 32841.1 96
  183.0922 55273.6 161
