ACCESSION: UF026913
RECORD_TITLE: Harman; APCI-ITFT; MS2; CE: 150; 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 150 (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: 29
PK$PEAK: m/z int. rel.int.
  65.0386 2943 10
  89.0389 29084.4 106
  90.0466 3203.4 11
  113.039 1898.1 6
  114.0468 4915.7 17
  115.0546 273849.6 999
  116.0498 7196.9 26
  117.0576 2373.7 8
  127.0547 1924.6 7
  128.0498 2562.2 9
  128.0624 10691.3 39
  129.0451 1563.9 5
  129.0702 1369.6 4
  132.0573 3390.3 12
  134.0604 1414.9 5
  139.0547 5203.5 18
  140.0499 27791 101
  141.0577 21718.3 79
  141.0701 1287.9 4
  142.0656 3424.3 12
  152.0626 5225.2 19
  154.0656 20453.8 74
  155.0608 6099.3 22
  155.0734 3203.5 11
  167.0609 3934.5 14
  168.0687 17130.6 62
  181.0766 12427.5 45
  182.0844 8315.5 30
  183.0921 2351.6 8
