ACCESSION: UF026914
RECORD_TITLE: Harman; APCI-ITFT; MS2; CE: 180; 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 180 (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: 22
PK$PEAK: m/z int. rel.int.
  65.0386 7943.2 58
  89.0389 57605.8 423
  90.0467 3319.3 24
  113.0389 10865.2 79
  114.0468 8549.2 62
  115.0546 135744.4 999
  116.0498 3395.8 24
  117.0575 2627.4 19
  127.0546 2118.8 15
  128.0498 5405.6 39
  128.0624 6663.7 49
  129.0451 2798.1 20
  132.0573 3982 29
  139.0547 3835.2 28
  140.0499 36638.8 269
  141.0577 9781.9 71
  152.0625 3891.5 28
  154.0656 16902.9 124
  155.0609 8040 59
  167.0609 1252.8 9
  168.0688 1951.7 14
  181.0766 4914.7 36
