ACCESSION: MSBNK-NaToxAq-NA000111
RECORD_TITLE: Harmine; LC-ESI-ITFT; MS2; CE: 120%; R=15000; [M+H]+
DATE: 2018.08.29
AUTHORS: Tobias Schulze, Hubert Schupke, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)

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$EXACT_MASS: 212.0950
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.644 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 213.103
MS$FOCUSED_ION: PRECURSOR_M/Z 213.1022
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1

PK$SPLASH: splash10-01b9-0900000000-e9d7b09d1978635bb25b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0575 C6H7N+ 1 93.0573 1.77
  102.0466 C8H6+ 1 102.0464 1.64
  115.0544 C9H7+ 1 115.0542 1.24
  117.0575 C8H7N+ 1 117.0573 1.46
  118.0653 C8H8N+ 1 118.0651 1.49
  128.0496 C9H6N+ 1 128.0495 1.3
  129.0574 C9H7N+ 1 129.0573 0.56
  130.0413 C9H6O+ 1 130.0413 0
  130.0653 C9H8N+ 1 130.0651 1.25
  141.0575 C10H7N+ 1 141.0573 1.72
  142.0652 C10H8N+ 1 142.0651 0.85
  143.0605 C9H7N2+ 1 143.0604 0.85
  143.0731 C10H9N+ 1 143.073 1.26
  144.0684 C9H8N2+ 1 144.0682 1.06
  144.0809 C10H10N+ 1 144.0808 0.94
  145.0652 C10H9O+ 1 145.0648 2.86
  155.0605 C10H7N2+ 1 155.0604 1.08
  168.0687 C11H8N2+ 1 168.0682 2.79
  169.0763 C11H9N2+ 1 169.076 1.69
  170.0839 C11H10N2+ 1 170.0838 0.15
  171.087 C6H11N4O2+ 1 171.0877 -4.09
  197.0709 C12H9N2O+ 1 197.0709 -0.28
  198.0789 C12H10N2O+ 1 198.0788 0.59
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  93.0575 53146.2 40
  102.0466 13516.3 10
  115.0544 18608 14
  117.0575 17923.7 13
  118.0653 35462.7 27
  128.0496 17856 13
  129.0574 12954.6 9
  130.0413 2264.7 1
  130.0653 7913.9 6
  141.0575 3283.6 2
  142.0652 36248 27
  143.0605 13745.8 10
  143.0731 38031.4 29
  144.0684 93403.9 71
  144.0809 200190.7 153
  145.0652 2147.8 1
  155.0605 158199.7 121
  168.0687 13076.2 10
  169.0763 1304461.6 999
  170.0839 1236239.8 946
  171.087 3320.8 2
  197.0709 3956.1 3
  198.0789 42027.8 32
//