ACCESSION: MSBNK-Athens_Univ-AU288402
RECORD_TITLE: Harmine; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 5.235 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$FOCUSED_ION: BASE_PEAK 213.1021
MS$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$SPLASH: splash10-03di-0390000000-bcfd3b8b99267229fb9c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  169.075 C11H9N2+ 1 169.076 -6.18
  170.083 C11H10N2+ 1 170.0838 -5.24
  171.0861 C10[13]CH10N2+ 1 171.0878 -9.73
  198.0782 C12H10N2O+ 1 198.0788 -2.68
  199.0812 C11[13]CH10N2O+ 1 199.0827 -7.44
  213.1024 C13H13N2O+ 1 213.1022 0.93
  214.1051 C12[13]CH13N2O+ 1 214.1061 -4.86
  215.1077 C11[13]C2H13N2O+ 1 215.1095 -8.3
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  169.075 20864 8
  170.083 141584 59
  171.0861 17160 7
  198.0782 785748 330
  199.0812 67828 28
  213.1024 2375372 999
  214.1051 476548 200
  215.1077 25412 10
//