ACCESSION: MSBNK-Athens_Univ-AU288003
RECORD_TITLE: Harman; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 4.750 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$FOCUSED_ION: BASE_PEAK 183.0908
MS$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$SPLASH: splash10-001i-0900000000-b99b22c2d30cc8f8013f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0536 C9H7+ 1 115.0542 -5.15
  116.0566 C8[13]CH7+ 1 116.0581 -13.16
  128.0609 C10H8+ 1 128.0621 -8.74
  129.0688 C10H9+ 1 129.0699 -8.13
  140.0483 C10H6N+ 1 140.0495 -8.56
  141.0557 C10H7N+ 1 141.0573 -11.66
  142.064 C10H8N+ 1 142.0651 -8.16
  143.0674 C9[13]CH8N+ 1 143.069 -11.15
  154.0635 C11H8N+ 1 154.0651 -10.26
  155.071 C11H9N+ 1 155.073 -12.71
  156.0791 C11H10N+ 1 156.0808 -10.67
  166.0635 C12H8N+ 1 166.0651 -9.52
  167.0592 C11H7N2+ 1 167.0604 -7
  168.0669 C11H8N2+ 1 168.0682 -7.46
  169.0702 C10[13]CH8N2+ 1 169.0721 -11.11
  181.0742 C12H9N2+ 1 181.076 -10.07
  182.0827 C12H10N2+ 1 182.0838 -6.51
  183.0908 C12H11N2+ 1 183.0917 -4.89
  184.0939 C11[13]CH11N2+ 1 184.0956 -9.04
  185.0966 C10[13]C2H11N2+ 1 185.0989 -12.47
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  115.0536 268556 124
  116.0566 31372 14
  128.0609 11528 5
  129.0688 19512 9
  140.0483 25664 11
  141.0557 21852 10
  142.064 145324 67
  143.0674 15096 7
  154.0635 16832 7
  155.071 12972 6
  156.0791 26352 12
  166.0635 11752 5
  167.0592 28364 13
  168.0669 200548 93
  169.0702 19440 9
  181.0742 24232 11
  182.0827 154672 71
  183.0908 2152616 999
  184.0939 232148 107
  185.0966 10860 5
//