ACCESSION: MSBNK-NaToxAq-NA000116
RECORD_TITLE: Harmine; LC-ESI-ITFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-014i-0900000000-7063d50b7d80da7adad9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  66.0464 C5H6+ 1 66.0464 -0.14
  67.0415 C4H5N+ 1 67.0417 -1.66
  77.0387 C6H5+ 1 77.0386 1.88
  89.0388 C7H5+ 1 89.0386 2.28
  90.0467 C7H6+ 1 90.0464 3.02
  91.0545 C7H7+ 1 91.0542 2.65
  92.0497 C6H6N+ 1 92.0495 2.64
  93.0576 C6H7N+ 1 93.0573 3.26
  102.0468 C8H6+ 1 102.0464 3.54
  103.042 C7H5N+ 1 103.0417 3.26
  103.0545 C8H7+ 1 103.0542 3.01
  104.0498 C7H6N+ 1 104.0495 3.02
  105.045 C6H5N2+ 1 105.0447 2.52
  115.0546 C9H7+ 1 115.0542 3.11
  116.0498 C8H6N+ 1 116.0495 2.76
  116.0626 C9H8+ 1 116.0621 4.78
  117.0576 C8H7N+ 1 117.0573 2.92
  118.0529 C7H6N2+ 1 118.0525 3.02
  118.0655 C8H8N+ 1 118.0651 2.86
  119.0732 C8H9N+ 1 119.073 1.93
  127.0422 C9H5N+ 1 127.0417 4.3
  128.0498 C9H6N+ 1 128.0495 2.85
  129.0451 C8H5N2+ 1 129.0447 2.57
  129.0576 C9H7N+ 1 129.0573 1.95
  130.0654 C9H8N+ 1 130.0651 2.04
  134.0604 C8H8NO+ 1 134.06 2.76
  140.0498 C10H6N+ 1 140.0495 2.18
  141.0577 C10H7N+ 1 141.0573 2.82
  142.0655 C10H8N+ 1 142.0651 2.6
  143.0608 C9H7N2+ 1 143.0604 2.71
  143.0733 C10H9N+ 1 143.073 2.58
  144.0686 C9H8N2+ 1 144.0682 2.49
  144.0811 C10H10N+ 1 144.0808 2.36
  146.0604 C9H8NO+ 1 146.06 2.19
  152.0498 C11H6N+ 1 152.0495 2.3
  153.0451 C10H5N2+ 1 153.0447 2.39
  154.0408 C11H6O+ 1 154.0413 -3.46
  154.0527 C10H6N2+ 1 154.0525 1.18
  154.0657 C11H8N+ 1 154.0651 3.53
  155.0607 C10H7N2+ 1 155.0604 2.34
  167.0607 C11H7N2+ 1 167.0604 2.01
  168.0688 C11H8N2+ 1 168.0682 3.48
  169.0765 C11H9N2+ 1 169.076 2.68
  170.0841 C11H10N2+ 1 170.0838 1.62
  171.0556 C10H7N2O+ 1 171.0553 1.86
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  66.0464 11392 2
  67.0415 5970.2 1
  77.0387 37824.9 8
  89.0388 43813.7 9
  90.0467 67011.2 14
  91.0545 22105.8 4
  92.0497 17156.2 3
  93.0576 450185.3 98
  102.0468 129038.4 28
  103.042 18268 3
  103.0545 83769.8 18
  104.0498 12711.8 2
  105.045 28024.8 6
  115.0546 498336.3 108
  116.0498 112473.7 24
  116.0626 17506.5 3
  117.0576 203054 44
  118.0529 23219.4 5
  118.0655 343399.3 74
  119.0732 6959.5 1
  127.0422 9833.1 2
  128.0498 392347.8 85
  129.0451 122427.8 26
  129.0576 58686.3 12
  130.0654 28207.4 6
  134.0604 9245.9 2
  140.0498 63701 13
  141.0577 61507.3 13
  142.0655 460634.5 100
  143.0608 193561.9 42
  143.0733 106097 23
  144.0686 244977.3 53
  144.0811 610173.3 133
  146.0604 29854.8 6
  152.0498 25483.3 5
  153.0451 92606.2 20
  154.0408 16204.4 3
  154.0527 13233 2
  154.0657 7948.7 1
  155.0607 540059.8 117
  167.0607 18392 4
  168.0688 385478.1 84
  169.0765 4574399.5 999
  170.0841 606763.2 132
  171.0556 52850.8 11
//