ACCESSION: MSBNK-NaToxAq-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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 140 % (nominal)
AC$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$SPLASH: splash10-014i-0900000000-43261cec316814a5d848
PK$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
//