ACCESSION: MSBNK-NaToxAq-NA000121
RECORD_TITLE: Harmine; LC-ESI-ITFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-014i-1900000000-b4e9f9ee4d4505e0d903
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -3.24
  66.0463 C5H6+ 1 66.0464 -2.2
  67.0415 C4H5N+ 1 67.0417 -2.74
  75.0229 C6H3+ 1 75.0229 -0.88
  76.0307 C6H4+ 1 76.0308 -0.82
  77.0385 C6H5+ 1 77.0386 -0.46
  78.0338 C5H4N+ 1 78.0338 -0.18
  78.0464 C6H6+ 1 78.0464 0.27
  79.0416 C5H5N+ 1 79.0417 -0.71
  89.0386 C7H5+ 1 89.0386 0.59
  90.0465 C7H6+ 1 90.0464 0.75
  91.0416 C6H5N+ 1 91.0417 -1
  91.0543 C7H7+ 1 91.0542 1.07
  92.0496 C6H6N+ 1 92.0495 1.23
  93.0574 C6H7N+ 1 93.0573 1.18
  95.0493 C6H7O+ 1 95.0491 1.33
  96.0442 C5H6NO+ 1 96.0444 -1.57
  101.0388 C8H5+ 1 101.0386 1.73
  102.034 C7H4N+ 1 102.0338 2.04
  102.0465 C8H6+ 1 102.0464 1.42
  103.0418 C7H5N+ 1 103.0417 1.59
  103.0544 C8H7+ 1 103.0542 1.63
  104.0496 C7H6N+ 1 104.0495 1.61
  105.0449 C6H5N2+ 1 105.0447 1.61
  113.0385 C9H5+ 1 113.0386 -1.09
  114.0341 C8H4N+ 1 114.0338 2.09
  114.0466 C9H6+ 1 114.0464 1.39
  115.0543 C9H7+ 1 115.0542 0.84
  116.0495 C8H6N+ 1 116.0495 0.52
  117.0573 C8H7N+ 1 117.0573 0.41
  118.0526 C7H6N2+ 1 118.0525 0.1
  118.0651 C8H8N+ 1 118.0651 0.07
  119.0492 C8H7O+ 1 119.0491 0.42
  120.0444 C7H6NO+ 1 120.0444 0.43
  125.0385 C10H5+ 1 125.0386 -0.8
  126.0338 C9H4N+ 1 126.0338 -0.04
  127.0416 C9H5N+ 1 127.0417 -0.65
  128.0494 C9H6N+ 1 128.0495 -0.68
  129.0446 C8H5N2+ 1 129.0447 -0.77
  129.0572 C9H7N+ 1 129.0573 -1.14
  130.0397 C7H4N3+ 1 130.04 -1.79
  130.0655 C9H8N+ 1 130.0651 2.63
  132.057 C9H8O+ 1 132.057 0.23
  134.06 C8H8NO+ 1 134.06 -0.1
  140.0494 C10H6N+ 1 140.0495 -0.67
  141.0572 C10H7N+ 1 141.0573 -0.46
  142.0526 C9H6N2+ 1 142.0525 0.09
  142.065 C10H8N+ 1 142.0651 -1
  143.0602 C9H7N2+ 1 143.0604 -0.87
  143.0729 C10H9N+ 1 143.073 -0.68
  144.0681 C9H8N2+ 1 144.0682 -0.98
  144.0806 C10H10N+ 1 144.0808 -0.99
  146.0599 C9H8NO+ 1 146.06 -0.82
  152.0493 C11H6N+ 1 152.0495 -1.28
  153.0446 C10H5N2+ 1 153.0447 -0.56
  154.0398 C9H4N3+ 1 154.04 -0.83
  154.0525 C10H6N2+ 1 154.0525 -0.36
  155.0603 C10H7N2+ 1 155.0604 -0.75
  160.0755 C10H10NO+ 1 160.0757 -1.22
  167.0604 C11H7N2+ 1 167.0604 0.08
  168.0681 C11H8N2+ 1 168.0682 -0.58
  169.0759 C11H9N2+ 1 169.076 -0.69
  170.0598 C11H8NO+ 1 170.06 -1.58
  170.0837 C11H10N2+ 1 170.0838 -0.98
  171.0551 C10H7N2O+ 1 171.0553 -1.22
  180.0552 C11H6N3+ 1 180.0556 -2.09
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  65.0384 31702.2 23
  66.0463 43900.5 32
  67.0415 19041.7 14
  75.0229 86687.7 63
  76.0307 27821.7 20
  77.0385 119911.1 88
  78.0338 24912.5 18
  78.0464 17657.8 13
  79.0416 5529.4 4
  89.0386 191431.4 141
  90.0465 91418.5 67
  91.0416 11230.2 8
  91.0543 63792.9 47
  92.0496 59238.1 43
  93.0574 330860.6 243
  95.0493 28221.7 20
  96.0442 11480.1 8
  101.0388 70037.9 51
  102.034 39758.8 29
  102.0465 135034.2 99
  103.0418 20394.3 15
  103.0544 94708.8 69
  104.0496 19321.7 14
  105.0449 126893.4 93
  113.0385 12311.4 9
  114.0341 12974.3 9
  114.0466 37235.5 27
  115.0543 784867 578
  116.0495 242213.4 178
  117.0573 231955.2 170
  118.0526 37790.2 27
  118.0651 287819.6 212
  119.0492 26842.3 19
  120.0444 21318.2 15
  125.0385 6591.8 4
  126.0338 40769 30
  127.0416 37893.7 27
  128.0494 358895.6 264
  129.0446 306609.9 225
  129.0572 42754.4 31
  130.0397 61620.5 45
  130.0655 6976.6 5
  132.057 9008.6 6
  134.06 19043.8 14
  140.0494 160864.9 118
  141.0572 197854.5 145
  142.0526 60530.4 44
  142.065 334834.9 246
  143.0602 174275.7 128
  143.0729 45168.2 33
  144.0681 56634.8 41
  144.0806 179196.2 132
  146.0599 26612.9 19
  152.0493 18719 13
  153.0446 110503.3 81
  154.0398 61496.4 45
  154.0525 27460.4 20
  155.0603 191890.9 141
  160.0755 5515.6 4
  167.0604 83478.9 61
  168.0681 465594.8 343
  169.0759 1355582.8 999
  170.0598 12144.3 8
  170.0837 28754.4 21
  171.0551 59237.5 43
  180.0552 7028.1 5
//