ACCESSION: MSBNK-NaToxAq-NA000112
RECORD_TITLE: Harmine; LC-ESI-ITFT; MS2; CE: 130%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130 % (nominal)
AC$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 6.601 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 213.1034
MS$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$SPLASH: splash10-014i-0900000000-b773c506ee778959f6e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0386 C6H5+ 1 77.0386 0.29
  89.0388 C7H5+ 1 89.0386 2.71
  90.0466 C7H6+ 1 90.0464 1.92
  91.0544 C7H7+ 1 91.0542 2.31
  93.0576 C6H7N+ 1 93.0573 2.69
  102.0467 C8H6+ 1 102.0464 2.87
  103.0419 C7H5N+ 1 103.0417 2.89
  103.0545 C8H7+ 1 103.0542 2.2
  115.0545 C9H7+ 1 115.0542 2.58
  116.0498 C8H6N+ 1 116.0495 2.83
  116.0624 C9H8+ 1 116.0621 2.61
  117.0576 C8H7N+ 1 117.0573 2.53
  118.0654 C8H8N+ 1 118.0651 2.28
  119.073 C8H9N+ 1 119.073 0.01
  128.0498 C9H6N+ 1 128.0495 2.37
  129.045 C8H5N2+ 1 129.0447 1.86
  129.0576 C9H7N+ 1 129.0573 2.43
  130.0654 C9H8N+ 1 130.0651 1.92
  140.0498 C10H6N+ 1 140.0495 2.61
  141.0577 C10H7N+ 1 141.0573 2.82
  142.0654 C10H8N+ 1 142.0651 2.28
  143.0607 C9H7N2+ 1 143.0604 2.39
  143.0733 C10H9N+ 1 143.073 2.37
  144.0685 C9H8N2+ 1 144.0682 2.17
  144.0811 C10H10N+ 1 144.0808 1.94
  146.0604 C9H8NO+ 1 146.06 2.71
  152.0499 C11H6N+ 1 152.0495 2.5
  153.045 C10H5N2+ 1 153.0447 1.59
  154.0524 C10H6N2+ 1 154.0525 -1.1
  154.0658 C11H8N+ 1 154.0651 4.52
  155.0607 C10H7N2+ 1 155.0604 1.95
  167.0609 C11H7N2+ 1 167.0604 3.11
  168.0688 C11H8N2+ 1 168.0682 3.48
  169.0764 C11H9N2+ 1 169.076 2.5
  170.084 C11H10N2+ 1 170.0838 1.08
  171.0553 C10H7N2O+ 1 171.0553 -0.11
  171.0873 C6H11N4O2+ 1 171.0877 -2.06
  198.0794 C12H10N2O+ 1 198.0788 2.97
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  77.0386 7897.1 1
  89.0388 9499.9 1
  90.0466 32766.6 4
  91.0544 12184.1 1
  93.0576 408926.1 56
  102.0467 107824.4 14
  103.0419 12690 1
  103.0545 37208.5 5
  115.0545 217843.7 29
  116.0498 36523.2 5
  116.0624 24548.6 3
  117.0576 137223.3 18
  118.0654 311608.1 42
  119.073 9270.4 1
  128.0498 214003 29
  129.045 28402.8 3
  129.0576 66998.2 9
  130.0654 46108.4 6
  140.0498 28759.4 3
  141.0577 21567.5 2
  142.0654 322867.6 44
  143.0607 143383.3 19
  143.0733 208278.8 28
  144.0685 496717.6 68
  144.0811 1067043.1 146
  146.0604 20149.2 2
  152.0499 13881.8 1
  153.045 46036.6 6
  154.0524 7470.9 1
  154.0658 14536.3 1
  155.0607 899513.9 123
  167.0609 7496.8 1
  168.0688 172309.1 23
  169.0764 7293193.5 999
  170.084 3454219 473
  171.0553 28624.2 3
  171.0873 68582.1 9
  198.0794 56067.8 7
//