ACCESSION: MSBNK-Athens_Univ-AU244305
RECORD_TITLE: 2-Amino-9H-pyrido[2,3-b]indole (AalphaC); LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.04.05
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2443

CH$NAME: 2-Amino-9H-pyrido[2,3-b]indole (AalphaC)
CH$NAME: 2-Amino-9H-pyrido[2,3-b]indole
CH$NAME: 9H-pyrido[2,3-b]indol-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₉N₃
CH$EXACT_MASS: 183.0796473
CH$SMILES: NC1=NC2=C(C=C1)C1=CC=CC=C1N2
CH$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: CHEBI 82284
CH$LINK: PUBCHEM CID:62805
CH$LINK: INCHIKEY FJTNLJLPLJDTRM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 56541
CH$LINK: COMPTOX DTXSID7020001

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.069 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 184.0859
MS$FOCUSED_ION: PRECURSOR_M/Z 184.0869
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0006-0900000000-b866c9a48020e728feda
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  113.0378 C9H5+ 1 113.0386 -7.3
  114.0332 C8H4N+ 1 114.0338 -5.86
  129.0564 C9H7N+ 1 129.0573 -7.23
  130.0638 C9H8N+ 1 130.0651 -10.17
  138.0325 C10H4N+ 1 138.0338 -9.54
  139.0403 C10H5N+ 1 139.0417 -9.77
  140.0485 C10H6N+ 1 140.0495 -6.76
  141.0515 C9[13]CH6N+ 1 141.0534 -13.41
  142.0538 C8[13]C2H6N+ 1 142.0567 -20.93
  155.0586 C10H7N2+ 1 155.0604 -11.32
  156.0665 C10H8N2+ 1 156.0682 -10.7
  165.0436 C11H5N2+ 1 165.0447 -6.9
  166.0513 C11H6N2+ 1 166.0525 -7.25
  167.058 C11H7N2+ 1 167.0604 -13.98
  168.0621 C10[13]CH7N2+ 1 168.0643 -13.12
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  113.0378 22236 47
  114.0332 15760 33
  129.0564 2744 5
  130.0638 6320 13
  138.0325 7628 16
  139.0403 20212 43
  140.0485 466556 999
  141.0515 48272 103
  142.0538 3568 7
  155.0586 4016 8
  156.0665 4040 8
  165.0436 8600 18
  166.0513 81412 174
  167.058 30956 66
  168.0621 3828 8
//