ACCESSION: MSBNK-Athens_Univ-AU288203
RECORD_TITLE: Carboline; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 4.599 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$FOCUSED_ION: BASE_PEAK 169.0749
MS$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$SPLASH: splash10-014i-0900000000-b55433b7f28756776504
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0537 C9H7+ 1 115.0542 -4.81
  116.0565 C8[13]CH7+ 1 116.0581 -13.76
  140.048 C10H6N+ 1 140.0495 -10.19
  141.0553 C10H7N+ 1 141.0573 -13.94
  142.0637 C10H8N+ 1 142.0651 -9.8
  143.067 C9[13]CH8N+ 1 143.069 -13.87
  167.0585 C11H7N2+ 1 167.0604 -11.47
  168.0668 C11H8N2+ 1 168.0682 -8.34
  169.0748 C11H9N2+ 1 169.076 -7.1
  170.0777 C10[13]CH9N2+ 1 170.0799 -13.16
  171.0808 C9[13]C2H9N2+ 1 171.0833 -14.33
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  115.0537 292016 133
  116.0565 29044 13
  140.048 32528 14
  141.0553 31100 14
  142.0637 147800 67
  143.067 13992 6
  167.0585 16064 7
  168.0668 242248 110
  169.0748 2183912 999
  170.0777 220704 100
  171.0808 11108 5
//