ACCESSION: MSBNK-Athens_Univ-AU288201
RECORD_TITLE: Carboline; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.31
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 2882

CH$NAME: Carboline
CH$NAME: 9H-pyrido[2,3-b]indole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₈N₂
CH$EXACT_MASS: 168.0687483
CH$SMILES: N1C2=C(C=CC=C2)C2=C1N=CC=C2
CH$IUPAC: InChI=1S/C11H8N2/c1-2-6-10-8(4-1)9-5-3-7-12-11(9)13-10/h1-7H,(H,12,13)
CH$LINK: CAS 244-76-8
CH$LINK: PUBCHEM CID:67486
CH$LINK: INCHIKEY BPMFPOGUJAAYHL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 60810
CH$LINK: COMPTOX DTXSID40179148

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 8.699 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$FOCUSED_ION: BASE_PEAK 169.0752
MS$FOCUSED_ION: PRECURSOR_M/Z 169.076
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$SPLASH: splash10-014i-0900000000-fe21cbf39887bec7018d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  169.0757 C11H9N2+ 1 169.076 -1.86
  170.0783 C10[13]CH9N2+ 1 170.0799 -9.78
  171.0814 C9[13]C2H9N2+ 1 171.0833 -10.89
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  169.0757 2248456 999
  170.0783 283032 125
  171.0814 12444 5
//