ACCESSION: MSBNK-UFZ-UA000801
RECORD_TITLE: A alpha C; 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 8

CH$NAME: A alpha C
CH$NAME: 9H-pyrido[2,3-b]indol-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₉N₃
CH$EXACT_MASS: 183.0796
CH$SMILES: c1ccc2c(c1)c1c([nH]2)nc(cc1)N
CH$IUPAC: InChI=1S/C11H9N3/c12-10-6-5-8-7-3-1-2-4-9(7)13-11(8)14-10/h1-6H,(H3,12,13,14)
CH$LINK: CAS 26148-68-5
CH$LINK: KEGG C19186
CH$LINK: PUBCHEM CID:62805
CH$LINK: INCHIKEY FJTNLJLPLJDTRM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 56541
CH$LINK: COMPTOX DTXSID7020001

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$FOCUSED_ION: BASE_PEAK 184.0869
MS$FOCUSED_ION: PRECURSOR_M/Z 184.0869
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$SPLASH: splash10-001i-0900000000-f6e28bb7831900d6ad8d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  157.076 C10H9N2+ 1 157.076 -0.41
  167.0603 C11H7N2+ 1 167.0604 -0.45
  184.0868 C11H10N3+ 1 184.0869 -0.45
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  157.076 537178.4 31
  167.0603 5878040.1 348
  184.0868 16857393.1 999
//