ACCESSION: MSBNK-Athens_Univ-AU288304
RECORD_TITLE: Norharmane; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 8.688 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$FOCUSED_ION: BASE_PEAK 169.0754
MS$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$SPLASH: splash10-014i-0900000000-f6749541352534bc51ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  113.038 C9H5+ 1 113.0386 -4.71
  114.0456 C9H6+ 1 114.0464 -7.1
  115.0538 C9H7+ 1 115.0542 -3.76
  116.0555 C8[13]CH7+ 1 116.0581 -22.3
  117.0564 C8H7N+ 1 117.0573 -7.87
  128.0485 C9H6N+ 1 128.0495 -7.37
  129.056 C9H7N+ 1 129.0573 -10.16
  140.0486 C10H6N+ 1 140.0495 -6.23
  141.0561 C10H7N+ 1 141.0573 -8.4
  142.0636 C10H8N+ 1 142.0651 -10.69
  143.0662 C9[13]CH8N+ 1 143.069 -19.91
  152.0481 C11H6N+ 1 152.0495 -8.83
  166.0513 C11H6N2+ 1 166.0525 -7.56
  167.0593 C11H7N2+ 1 167.0604 -6.6
  168.0673 C11H8N2+ 1 168.0682 -5.56
  169.0744 C11H9N2+ 1 169.076 -9.38
  170.0776 C10[13]CH9N2+ 1 170.0799 -13.5
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  113.038 6248 6
  114.0456 14352 14
  115.0538 166108 165
  116.0555 17488 17
  117.0564 12820 12
  128.0485 8724 8
  129.056 8300 8
  140.0486 180120 179
  141.0561 168112 167
  142.0636 79932 79
  143.0662 7504 7
  152.0481 9152 9
  166.0513 8796 8
  167.0593 59792 59
  168.0673 1000412 999
  169.0744 517640 516
  170.0776 44304 44
//