MassBank Record: UA007101



 5-Carboline; LC-ESI-QFT; MS2; CE: 61.67%; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UA007101
RECORD_TITLE: 5-Carboline; LC-ESI-QFT; MS2; CE: 61.67%; R=35000; [M+H]+
DATE: 2017.08.17
AUTHORS: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W (2017) Environ. Sci. Technol. 51:1830-1839, DOI:10.1021/acs.est.6b05468. Mutagenicity in surface waters - synergistic effects of carboline alkaloids and aromatic amines
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 71

CH$NAME: 5-Carboline CH$NAME: 5H-Pyrido[4,3-b]indole CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C11H8N2 CH$EXACT_MASS: 168.0687 CH$SMILES: c1ccc2c(c1)c3cnccc3[nH]2 CH$IUPAC: InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-7-12-6-5-11(9)13-10/h1-7,13H CH$LINK: CAS 244-69-9 CH$LINK: PUBCHEM CID:130802 CH$LINK: INCHIKEY RDMFHRSPDKWERA-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 115684
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 61.67 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Accucore PhenylHexyl 2.6um, 3x150mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 3.2 min, 5/95 at 21 min, 5/95 at 41 min, 90/10 at 50 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 15.941 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 169.0759 MS$FOCUSED_ION: PRECURSOR_M/Z 169.076 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.5.0
PK$SPLASH: splash10-0z00000000-10004847a6fcf5b59252 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.054 C9H7+ 1 115.0542 -2.02 142.0651 C10H8N+ 1 142.0651 0.17 168.0683 C11H8N2+ 1 168.0682 0.54 169.0761 C11H9N2+ 1 169.076 0.49 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 115.054 12594989 82 142.0651 3805036.8 24 168.0683 6141385 40 169.0761 152176352 999 //