ACCESSION: MSBNK-Athens_Univ-AU244304
RECORD_TITLE: 2-Amino-9H-pyrido[2,3-b]indole (AalphaC); LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 7.042 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$FOCUSED_ION: BASE_PEAK 184.0862
MS$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$SPLASH: splash10-0006-0900000000-a1237c675d19ae10d519
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  113.0378 C9H5+ 1 113.0386 -6.59
  114.0333 C8H4N+ 1 114.0338 -4.27
  130.0639 C9H8N+ 1 130.0651 -9.14
  139.0408 C10H5N+ 1 139.0417 -6.13
  140.0487 C10H6N+ 1 140.0495 -5.68
  141.0517 C9[13]CH6N+ 1 141.0534 -11.64
  156.0671 C10H8N2+ 1 156.0682 -7.11
  157.0751 C10H9N2+ 1 157.076 -5.87
  165.0435 C11H5N2+ 1 165.0447 -7.71
  166.0516 C11H6N2+ 1 166.0525 -5.47
  167.0593 C11H7N2+ 1 167.0604 -6.6
  168.0624 C10[13]CH7N2+ 1 168.0643 -11.23
  183.0782 C11H9N3+ 1 183.0791 -4.67
  184.0854 C11H10N3+ 1 184.0869 -8.1
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  113.0378 12748 12
  114.0333 7012 6
  130.0639 12584 11
  139.0408 6348 5
  140.0487 1059868 999
  141.0517 80264 75
  156.0671 7144 6
  157.0751 7892 7
  165.0435 6320 5
  166.0516 84704 79
  167.0593 257088 242
  168.0624 24528 23
  183.0782 12460 11
  184.0854 14344 13
//