ACCESSION: MSBNK-Athens_Univ-AU288405
RECORD_TITLE: Harmine; 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 2884

CH$NAME: Harmine
CH$NAME: 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₂N₂O
CH$EXACT_MASS: 212.0949630
CH$SMILES: COC1=CC2=C(C=C1)C1=C(N2)C(C)=NC=C1
CH$IUPAC: InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3
CH$LINK: CAS 343-27-1
CH$LINK: CHEBI 28121
CH$LINK: KEGG C06538
CH$LINK: PUBCHEM CID:5280953
CH$LINK: INCHIKEY BXNJHAXVSOCGBA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4444445
CH$LINK: COMPTOX DTXSID30196066

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 5.225 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$FOCUSED_ION: BASE_PEAK 213.102
MS$FOCUSED_ION: PRECURSOR_M/Z 213.1022
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$SPLASH: splash10-01b9-0900000000-a8d6bb72ea191c3902d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0535 C9H7+ 1 115.0542 -6.55
  118.0643 C8H8N+ 1 118.0651 -7.26
  128.0484 C9H6N+ 1 128.0495 -8.12
  129.0549 C9H7N+ 1 129.0573 -18.35
  140.0486 C10H6N+ 1 140.0495 -6.27
  141.0556 C10H7N+ 1 141.0573 -12.32
  142.0638 C10H8N+ 1 142.0651 -9.4
  143.0594 C9H7N2+ 1 143.0604 -6.51
  143.0708 C10H9N+ 1 143.073 -14.9
  144.0668 C9H8N2+ 1 144.0682 -9.73
  144.0794 C10H10N+ 1 144.0808 -9.25
  145.0826 C9[13]CH10N+ 1 145.0847 -14.21
  153.0434 C10H5N2+ 1 153.0447 -8.98
  155.0591 C10H7N2+ 1 155.0604 -8.23
  156.0623 C9[13]CH7N2+ 1 156.0643 -12.72
  168.0668 C11H8N2+ 1 168.0682 -8.49
  169.075 C11H9N2+ 1 169.076 -6.17
  170.0822 C11H10N2+ 1 170.0838 -9.8
  171.0542 C10H7N2O+ 1 171.0553 -6.6
  171.0855 C10[13]CH10N2+ 1 171.0878 -13.26
  198.0776 C12H10N2O+ 1 198.0788 -6.11
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  115.0535 23912 15
  118.0643 14680 9
  128.0484 29424 18
  129.0549 9152 5
  140.0486 11860 7
  141.0556 13196 8
  142.0638 51004 32
  143.0594 23452 14
  143.0708 20656 13
  144.0668 54456 34
  144.0794 141612 90
  145.0826 16492 10
  153.0434 9556 6
  155.0591 150932 96
  156.0623 12952 8
  168.0668 51356 32
  169.075 1563740 999
  170.0822 1099776 702
  171.0542 8772 5
  171.0855 89152 56
  198.0776 25528 16
//