ACCESSION: MSBNK-UFZ-UA007601
RECORD_TITLE: 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 76

CH$NAME: Carboline
CH$NAME: 9H-Pyrido[2,3-b]indole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₈N₂
CH$EXACT_MASS: 168.0687
CH$SMILES: c1ccc2c(c1)c3cccnc3[nH]2
CH$IUPAC: InChI=1S/C11H8N2/c1-2-6-10-8(4-1)9-5-3-7-12-11(9)13-10/h1-7H,(H,12,13)
CH$LINK: CAS 244-76-8
CH$LINK: PUBCHEM CID:67486
CH$LINK: INCHIKEY BPMFPOGUJAAYHL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 60810
CH$LINK: COMPTOX DTXSID40179148

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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 22.180 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$SPLASH: splash10-014i-0900000000-4ed1122af0530da225f3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0541 C9H7+ 1 115.0542 -1.36
  142.0652 C10H8N+ 1 142.0651 0.6
  168.0684 C11H8N2+ 1 168.0682 1.27
  169.0762 C11H9N2+ 1 169.076 1.12
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  115.0541 15095356 46
  142.0652 6551757 20
  168.0684 36665908 112
  169.0762 326200608 999
//