ACCESSION: MSBNK-Athens_Univ-AU288006
RECORD_TITLE: Harman; 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 2880

CH$NAME: Harman
CH$NAME: 1-methyl-9H-pyrido[3,4-b]indole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₀N₂
CH$EXACT_MASS: 182.0843983
CH$SMILES: CC1=NC=CC2=C1NC1=C2C=CC=C1
CH$IUPAC: InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3
CH$LINK: CAS 486-84-0
CH$LINK: CHEBI 5623
CH$LINK: KEGG C09209
CH$LINK: PUBCHEM CID:5281404
CH$LINK: INCHIKEY PSFDQSOCUJVVGF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4444755
CH$LINK: COMPTOX DTXSID80197568

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 4.728 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$FOCUSED_ION: BASE_PEAK 183.0914
MS$FOCUSED_ION: PRECURSOR_M/Z 183.0917
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$SPLASH: splash10-001i-0900000000-3f683a08a7bb141a49d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0549 C9H7+ 1 115.0542 5.92
  116.0579 C8[13]CH7+ 1 116.0581 -2.06
  142.0647 C10H8N+ 1 142.0651 -3.08
  167.0595 C11H7N2+ 1 167.0604 -5.24
  168.0674 C11H8N2+ 1 168.0682 -4.66
  182.0834 C12H10N2+ 1 182.0838 -2.61
  183.0919 C12H11N2+ 1 183.0917 1.38
  184.0944 C11[13]CH11N2+ 1 184.0956 -6.25
  185.0977 C10[13]C2H11N2+ 1 185.0989 -6.82
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  115.0549 82908 66
  116.0579 7224 5
  142.0647 43068 34
  167.0595 6840 5
  168.0674 44044 35
  182.0834 34392 27
  183.0919 1251468 999
  184.0944 210076 167
  185.0977 9540 7
//