MassBank Record: NA000114



 Harmine; LC-ESI-ITFT; MS2; CE: 140%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000114
RECORD_TITLE: Harmine; LC-ESI-ITFT; MS2; CE: 140%; 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
PUBLICATION: 
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$LINK: CHEMSPIDER 4444445
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 140 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm 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-0900000000-43261cec316814a5d848 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0417 C4H5N+ 1 67.0417 1.07 77.0387 C6H5+ 1 77.0386 1.88 89.0388 C7H5+ 1 89.0386 2.71 90.0466 C7H6+ 1 90.0464 2.43 91.0546 C7H7+ 1 91.0542 3.74 92.0496 C6H6N+ 1 92.0495 1.81 93.0576 C6H7N+ 1 93.0573 3.1 102.0467 C8H6+ 1 102.0464 3.1 103.0419 C7H5N+ 1 103.0417 2.15 103.0546 C8H7+ 1 103.0542 3.16 104.0499 C7H6N+ 1 104.0495 4.04 105.045 C6H5N2+ 1 105.0447 2.81 115.0546 C9H7+ 1 115.0542 2.84 116.0499 C8H6N+ 1 116.0495 3.36 116.0625 C9H8+ 1 116.0621 4.25 117.0576 C8H7N+ 1 117.0573 2.92 118.0527 C7H6N2+ 1 118.0525 1.4 118.0654 C8H8N+ 1 118.0651 2.67 119.0734 C8H9N+ 1 119.073 3.72 128.0498 C9H6N+ 1 128.0495 2.61 129.0451 C8H5N2+ 1 129.0447 2.57 129.0576 C9H7N+ 1 129.0573 2.07 130.0654 C9H8N+ 1 130.0651 1.92 134.0601 C8H8NO+ 1 134.06 0.48 140.0497 C10H6N+ 1 140.0495 1.63 141.0576 C10H7N+ 1 141.0573 2.39 142.0655 C10H8N+ 1 142.0651 2.6 143.0608 C9H7N2+ 1 143.0604 2.71 143.0733 C10H9N+ 1 143.073 2.48 144.0685 C9H8N2+ 1 144.0682 2.38 144.0811 C10H10N+ 1 144.0808 2.36 146.0604 C9H8NO+ 1 146.06 2.61 152.0498 C11H6N+ 1 152.0495 2 153.045 C10H5N2+ 1 153.0447 1.79 154.0407 C11H6O+ 1 154.0413 -4.15 154.0525 C10H6N2+ 1 154.0525 -0.21 154.0656 C11H8N+ 1 154.0651 2.94 155.0607 C10H7N2+ 1 155.0604 2.34 168.0688 C11H8N2+ 1 168.0682 3.57 169.0765 C11H9N2+ 1 169.076 2.68 170.0841 C11H10N2+ 1 170.0838 1.44 171.0556 C10H7N2O+ 1 171.0553 1.59 171.087 C6H11N4O2+ 1 171.0877 -3.85 198.0792 C12H10N2O+ 1 198.0788 2.43 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 67.0417 7017.4 1 77.0387 22872.5 3 89.0388 28990.4 4 90.0466 49922.2 7 91.0546 13446.4 2 92.0496 12608.5 2 93.0576 468446.6 74 102.0467 126918.4 20 103.0419 14554.4 2 103.0546 66489.1 10 104.0499 8359.2 1 105.045 15858 2 115.0546 366046.5 58 116.0499 68947.7 10 116.0625 23714.4 3 117.0576 168219.9 26 118.0527 21925.3 3 118.0654 342988.3 54 119.0734 13032.7 2 128.0498 327832.9 52 129.0451 73737.9 11 129.0576 61385.1 9 130.0654 38106 6 134.0601 6777.3 1 140.0497 43506.9 6 141.0576 40971.1 6 142.0655 446707.1 71 143.0608 179351.5 28 143.0733 160580.9 25 144.0685 338607.1 53 144.0811 852795.7 135 146.0604 30375.8 4 152.0498 22363.9 3 153.045 72737.8 11 154.0407 6449.6 1 154.0525 7601.4 1 154.0656 9387.6 1 155.0607 730877.2 116 168.0688 276097.2 44 169.0765 6267114 999 170.0841 1526008.8 243 171.0556 52715.7 8 171.087 8496.2 1 198.0792 11900.5 1 //