ACCESSION: MSBNK-Athens_Univ-AU288306
RECORD_TITLE: Norharmane; LC-ESI-QTOF; MS2; CE: Ramp 20-30 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 2883

CH$NAME: Norharmane
CH$NAME: 9H-pyrido[3,4-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=NC=C2
CH$IUPAC: InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H
CH$LINK: CAS 244-63-3
CH$LINK: CHEBI 109895
CH$LINK: KEGG C20157
CH$LINK: PUBCHEM CID:64961
CH$LINK: INCHIKEY AIFRHYZBTHREPW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 58486
CH$LINK: COMPTOX DTXSID2021070

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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20-30 eV
AC$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 8.695 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$FOCUSED_ION: BASE_PEAK 169.076
MS$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$SPLASH: splash10-014i-0900000000-f8f38d33cff1b9622bbf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0546 C9H7+ 1 115.0542 3.27
  140.0489 C10H6N+ 1 140.0495 -3.77
  142.0645 C10H8N+ 1 142.0651 -4.25
  168.0676 C11H8N2+ 1 168.0682 -3.6
  169.0759 C11H9N2+ 1 169.076 -0.84
  170.0785 C10[13]CH9N2+ 1 170.0799 -8.31
  171.0815 C9[13]C2H9N2+ 1 171.0833 -10.27
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  115.0546 19032 15
  140.0489 7496 6
  142.0645 18900 15
  168.0676 125252 103
  169.0759 1211376 999
  170.0785 182656 150
  171.0815 6600 5
//