ACCESSION: MSBNK-Athens_Univ-AU288004
RECORD_TITLE: Harman; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 4.774 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$FOCUSED_ION: BASE_PEAK 183.0912
MS$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$SPLASH: splash10-0159-0900000000-321f1b796c7150719301
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  113.038 C9H5+ 1 113.0386 -5.42
  114.0455 C9H6+ 1 114.0464 -7.47
  115.0538 C9H7+ 1 115.0542 -3.83
  116.0567 C8[13]CH7+ 1 116.0581 -12.41
  117.0566 C8H7N+ 1 117.0573 -5.96
  127.0534 C10H7+ 1 127.0542 -6.47
  128.0489 C9H6N+ 1 128.0495 -4.49
  128.0609 C10H8+ 1 128.0621 -8.8
  129.0686 C10H9+ 1 129.0699 -10.05
  130.0644 C9H8N+ 1 130.0651 -5.57
  139.053 C11H7+ 1 139.0542 -8.81
  140.0483 C10H6N+ 1 140.0495 -8.24
  141.0559 C10H7N+ 1 141.0573 -10.26
  142.0638 C10H8N+ 1 142.0651 -9.61
  143.0675 C9[13]CH8N+ 1 143.069 -11.02
  154.0639 C11H8N+ 1 154.0651 -7.85
  155.0703 C11H9N+ 1 155.073 -17.14
  156.079 C11H10N+ 1 156.0808 -11.07
  166.0634 C12H8N+ 1 166.0651 -10.42
  167.0591 C11H7N2+ 1 167.0604 -7.84
  168.0671 C11H8N2+ 1 168.0682 -6.54
  169.0701 C10[13]CH8N2+ 1 169.0721 -11.68
  181.0749 C12H9N2+ 1 181.076 -6.06
  182.0827 C12H10N2+ 1 182.0838 -6.24
  183.0906 C12H11N2+ 1 183.0917 -5.63
  184.0936 C11[13]CH11N2+ 1 184.0956 -10.97
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  113.038 2844 7
  114.0455 5936 15
  115.0538 378660 999
  116.0567 41864 110
  117.0566 5412 14
  127.0534 4700 12
  128.0489 5440 14
  128.0609 24596 64
  129.0686 17280 45
  130.0644 3768 9
  139.053 5708 15
  140.0483 73504 193
  141.0559 74792 197
  142.0638 69876 184
  143.0675 8584 22
  154.0639 58484 154
  155.0703 22952 60
  156.079 13648 36
  166.0634 8220 21
  167.0591 26040 68
  168.0671 193792 511
  169.0701 18648 49
  181.0749 65636 173
  182.0827 147280 388
  183.0906 330064 870
  184.0936 38356 101
//