ACCESSION: MSBNK-UFZ-UA000101
RECORD_TITLE: Carbazole; ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.06.24
AUTHORS: C. Gallampois (Umea), E. Schymanski (Eawag), W. Brack (UFZ)
LICENSE: CC BY
COPYRIGHT: Copyright (C) Eawag, 2014
PUBLICATION: Multi-criteria approach for tentative identification of polyaromatic river mutagens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1

CH$NAME: Carbazole
CH$NAME: 9H-carbazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₉N
CH$EXACT_MASS: 167.0735
CH$SMILES: c1ccc2c(c1)c1ccccc1[nH]2
CH$IUPAC: InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H
CH$LINK: CAS 86-74-8
CH$LINK: KEGG C08060
CH$LINK: PUBCHEM CID:6854
CH$LINK: INCHIKEY UJOBWOGCFQCDNV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6593
CH$LINK: COMPTOX DTXSID4020248

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT Direct infusion experiment
AC$CHROMATOGRAPHY: FLOW_RATE 5 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME N/A min
AC$CHROMATOGRAPHY: SOLVENT A methanol
AC$CHROMATOGRAPHY: SOLVENT B N/A

MS$FOCUSED_ION: BASE_PEAK 168.0808
MS$FOCUSED_ION: PRECURSOR_M/Z 168.0808
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 1.5.2.3

PK$SPLASH: splash10-014i-0900000000-31a551a3b0c039b14e7c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0167 C6HN3+ 1 115.0165 2.1
  168.0809 C12H10N+ 1 168.0808 0.8
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  115.0167 650.7 45
  168.0809 14157.3 999
//