ACCESSION: MSBNK-Athens_Univ-AU288005
RECORD_TITLE: Harman; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 4.723 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$FOCUSED_ION: BASE_PEAK 183.0911
MS$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$SPLASH: splash10-014l-0900000000-78f430b6e056ddaf005b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  113.0382 C9H5+ 1 113.0386 -3.62
  114.0332 C8H4N+ 1 114.0338 -5.3
  114.0457 C9H6+ 1 114.0464 -5.81
  115.0537 C9H7+ 1 115.0542 -4.65
  116.0565 C8[13]CH7+ 1 116.0581 -14.28
  117.057 C8H7N+ 1 117.0573 -2.45
  126.0455 C10H6+ 1 126.0464 -7.41
  127.0529 C10H7+ 1 127.0542 -10.33
  128.0487 C9H6N+ 1 128.0495 -6.27
  128.0607 C10H8+ 1 128.0621 -10.7
  129.0566 C9H7N+ 1 129.0573 -5.52
  129.067 C10H9+ 1 129.0699 -22.01
  130.0643 C9H8N+ 1 130.0651 -6.47
  139.0406 C10H5N+ 1 139.0417 -7.78
  139.0532 C11H7+ 1 139.0542 -7.48
  140.0485 C10H6N+ 1 140.0495 -7.01
  141.0558 C10H7N+ 1 141.0573 -10.64
  142.0619 C9[13]CH7N+ 1 142.0612 5
  143.0694 C10H9N+ 1 143.073 -25
  153.0559 C11H7N+ 1 153.0573 -9.32
  154.0638 C11H8N+ 1 154.0651 -8.32
  156.0645 C10H8N2+ 1 156.0682 -23.96
  156.0782 C11H10N+ 1 156.0808 -16.3
  166.0514 C11H6N2+ 1 166.0525 -7.05
  166.0612 C12H8N+ 1 166.0651 -23.58
  167.059 C11H7N2+ 1 167.0604 -8.35
  168.067 C11H8N2+ 1 168.0682 -7.34
  169.0705 C10[13]CH8N2+ 1 169.0721 -9.49
  179.0591 C12H7N2+ 1 179.0604 -7.23
  180.0664 C12H8N2+ 1 180.0682 -9.95
  181.0748 C12H9N2+ 1 181.076 -6.75
  182.0822 C12H10N2+ 1 182.0838 -8.88
  183.0898 C12H11N2+ 1 183.0917 -10.12
  184.0934 C11[13]CH11N2+ 1 184.0956 -12.1
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  113.0382 6128 26
  114.0332 2252 9
  114.0457 10364 45
  115.0537 228936 999
  116.0565 27748 121
  117.057 6064 26
  126.0455 3500 15
  127.0529 11052 48
  128.0487 14272 62
  128.0607 29172 127
  129.0566 4064 17
  129.067 6512 28
  130.0643 5800 25
  139.0406 1772 7
  139.0532 5696 24
  140.0485 120596 526
  141.0558 97580 425
  142.0619 17392 75
  143.0694 2540 11
  153.0559 3628 15
  154.0638 96716 422
  156.0645 3012 13
  156.0782 4448 19
  166.0514 6168 26
  166.0612 3700 16
  167.059 17740 77
  168.067 76200 332
  169.0705 9384 40
  179.0591 3604 15
  180.0664 2504 10
  181.0748 67248 293
  182.0822 41516 181
  183.0898 28316 123
  184.0934 4096 17
//