ACCESSION: MSBNK-Athens_Univ-AU244306
RECORD_TITLE: 2-Amino-9H-pyrido[2,3-b]indole (AalphaC); LC-ESI-QTOF; MS2; CE: Ramp 17.4-26.1 eV; R=35000; [M+H]+
DATE: 2019.04.08
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: 183.07964729
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 17.4-26.1 eV
AC$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 7.062 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$FOCUSED_ION: BASE_PEAK 184.086
MS$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$SPLASH: splash10-001i-0900000000-bf852151d0a7b73ec218
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  140.0487 C10H6N+ 1 140.0495 -5.66
  141.0521 C9[13]CH6N+ 1 141.0534 -8.81
  157.0749 C10H9N2+ 1 157.076 -6.9
  167.0594 C11H7N2+ 1 167.0604 -5.92
  168.0626 C10[13]CH7N2+ 1 168.0643 -9.75
  183.078 C11H9N3+ 1 183.0791 -6
  184.0863 C11H10N3+ 1 184.0869 -3.3
  185.0889 C10[13]CH10N3+ 1 185.0908 -10.67
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  140.0487 85516 117
  141.0521 8460 11
  157.0749 12512 17
  167.0594 221432 303
  168.0626 19332 26
  183.078 10224 14
  184.0863 728700 999
  185.0889 42628 58
//