ACCESSION: MSBNK-Athens_Univ-AU288102
RECORD_TITLE: 5-Carboline; LC-ESI-QTOF; MS2; CE: 20 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 2881

CH$NAME: 5-Carboline
CH$NAME: 5H-pyrido[4,3-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=C1C=CN=C2
CH$IUPAC: InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-7-12-6-5-11(9)13-10/h1-7,13H
CH$LINK: CAS 244-69-9
CH$LINK: PUBCHEM CID:130802
CH$LINK: INCHIKEY RDMFHRSPDKWERA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 115684
CH$LINK: COMPTOX DTXSID80179147

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 8.697 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$FOCUSED_ION: BASE_PEAK 169.0755
MS$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$SPLASH: splash10-014i-0900000000-7db6906d7d11ab14bfa1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0541 C9H7+ 1 115.0542 -0.98
  142.0641 C10H8N+ 1 142.0651 -7.4
  168.0673 C11H8N2+ 1 168.0682 -5.19
  169.0759 C11H9N2+ 1 169.076 -0.52
  170.0785 C10[13]CH9N2+ 1 170.0799 -8.33
  171.0813 C9[13]C2H9N2+ 1 171.0833 -11.57
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  115.0541 12056 5
  142.0641 15548 6
  168.0673 108484 46
  169.0759 2355324 999
  170.0785 342180 145
  171.0813 15408 6
//