ACCESSION: MSBNK-NaToxAq-NA000119
RECORD_TITLE: Harmine; LC-ESI-ITFT; MS2; CE: 170%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 170 % (nominal)
AC$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 6.605 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 213.1027
MS$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$SPLASH: splash10-014i-1900000000-f4e759a7614fbf719a32
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -2.42
  66.0462 C5H6+ 1 66.0464 -2.43
  67.0416 C4H5N+ 1 67.0417 -1.26
  75.0229 C6H3+ 1 75.0229 -0.37
  76.0307 C6H4+ 1 76.0308 -0.62
  77.0386 C6H5+ 1 77.0386 -0.17
  78.0338 C5H4N+ 1 78.0338 0.02
  78.0463 C6H6+ 1 78.0464 -0.7
  79.042 C5H5N+ 1 79.0417 4.69
  89.0387 C7H5+ 1 89.0386 0.94
  90.0465 C7H6+ 1 90.0464 1.17
  91.042 C6H5N+ 1 91.0417 3.61
  91.0544 C7H7+ 1 91.0542 1.65
  92.0496 C6H6N+ 1 92.0495 1.57
  93.0574 C6H7N+ 1 93.0573 1.51
  95.0494 C6H7O+ 1 95.0491 3.02
  96.0444 C5H6NO+ 1 96.0444 0.58
  101.0387 C8H5+ 1 101.0386 1.58
  102.034 C7H4N+ 1 102.0338 1.59
  102.0466 C8H6+ 1 102.0464 1.79
  103.0419 C7H5N+ 1 103.0417 1.96
  103.0544 C8H7+ 1 103.0542 1.63
  104.0497 C7H6N+ 1 104.0495 2.05
  105.0449 C6H5N2+ 1 105.0447 1.46
  113.0384 C9H5+ 1 113.0386 -1.23
  114.0337 C8H4N+ 1 114.0338 -0.79
  114.0467 C9H6+ 1 114.0464 3
  115.0544 C9H7+ 1 115.0542 1.17
  116.0496 C8H6N+ 1 116.0495 0.79
  116.0623 C9H8+ 1 116.0621 2.4
  117.0574 C8H7N+ 1 117.0573 0.73
  118.0526 C7H6N2+ 1 118.0525 0.29
  118.0652 C8H8N+ 1 118.0651 0.52
  119.0491 C8H7O+ 1 119.0491 -0.09
  120.0444 C7H6NO+ 1 120.0444 0.17
  125.0388 C10H5+ 1 125.0386 1.52
  126.0339 C9H4N+ 1 126.0338 0.51
  127.0416 C9H5N+ 1 127.0417 -0.29
  128.0495 C9H6N+ 1 128.0495 -0.09
  129.0447 C8H5N2+ 1 129.0447 -0.53
  129.0573 C9H7N+ 1 129.0573 -0.31
  130.0398 C7H4N3+ 1 130.04 -1.43
  130.0652 C9H8N+ 1 130.0651 0.75
  132.0565 C9H8O+ 1 132.057 -3.47
  134.0599 C8H8NO+ 1 134.06 -1.24
  140.0494 C10H6N+ 1 140.0495 -0.35
  141.0573 C10H7N+ 1 141.0573 -0.03
  142.0526 C9H6N2+ 1 142.0525 0.09
  142.0651 C10H8N+ 1 142.0651 -0.47
  143.0603 C9H7N2+ 1 143.0604 -0.66
  143.0728 C10H9N+ 1 143.073 -0.89
  144.0681 C9H8N2+ 1 144.0682 -0.76
  144.0807 C10H10N+ 1 144.0808 -0.57
  146.06 C9H8NO+ 1 146.06 -0.61
  152.0495 C11H6N+ 1 152.0495 0.33
  153.0447 C10H5N2+ 1 153.0447 -0.46
  154.04 C9H4N3+ 1 154.04 -0.14
  154.0525 C10H6N2+ 1 154.0525 -0.36
  155.0603 C10H7N2+ 1 155.0604 -0.66
  160.0756 C10H10NO+ 1 160.0757 -0.75
  167.0605 C11H7N2+ 1 167.0604 0.81
  168.0682 C11H8N2+ 1 168.0682 0.24
  169.076 C11H9N2+ 1 169.076 -0.33
  170.0604 C11H8NO+ 1 170.06 2.1
  170.0835 C11H10N2+ 1 170.0838 -2.06
  171.0551 C10H7N2O+ 1 171.0553 -0.86
  180.0554 C11H6N3+ 1 180.0556 -1.32
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  65.0384 19999.2 6
  66.0462 42084 14
  67.0416 25013.7 8
  75.0229 67507.7 23
  76.0307 24907.2 8
  77.0386 127739.2 44
  78.0338 18363.8 6
  78.0463 16482.3 5
  79.042 7942.8 2
  89.0387 167931.7 58
  90.0465 105783.8 36
  91.042 13327.9 4
  91.0544 68681.1 23
  92.0496 66342.5 22
  93.0574 494002.1 171
  95.0494 24125.6 8
  96.0444 10379.9 3
  101.0387 80830.4 27
  102.034 36853.4 12
  102.0466 179947.2 62
  103.0419 30433.3 10
  103.0544 143171.5 49
  104.0497 21622.5 7
  105.0449 139198.6 48
  113.0384 7029.6 2
  114.0337 8699.8 3
  114.0467 25565.4 8
  115.0544 964442.2 333
  116.0496 283888 98
  116.0623 20430.6 7
  117.0574 283137.5 98
  118.0526 40361.4 13
  118.0652 394377.7 136
  119.0491 22495.5 7
  120.0444 16358.5 5
  125.0388 10815.9 3
  126.0339 33742.1 11
  127.0416 33130.7 11
  128.0495 514781.7 178
  129.0447 336705.7 116
  129.0573 61122.1 21
  130.0398 55595.8 19
  130.0652 18556.5 6
  132.0565 5841.6 2
  134.0599 21237.4 7
  140.0494 156078.4 54
  141.0573 213139.8 73
  142.0526 54948.2 19
  142.0651 494613.7 171
  143.0603 257060.4 88
  143.0728 67484.2 23
  144.0681 116888.2 40
  144.0807 359731.4 124
  146.06 38341.4 13
  152.0495 44707.5 15
  153.0447 165683.1 57
  154.04 70017.1 24
  154.0525 38431 13
  155.0603 365714.3 126
  160.0756 9628.3 3
  167.0605 81598.4 28
  168.0682 650496.1 225
  169.076 2885703.5 999
  170.0604 13747.4 4
  170.0835 115124.1 39
  171.0551 82281.5 28
  180.0554 8233.8 2
//