ACCESSION: MSBNK-NaToxAq-NA000117
RECORD_TITLE: Harmine; LC-ESI-ITFT; MS2; CE: 160%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 160 % (nominal)
AC$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$SPLASH: splash10-014i-0900000000-cc2259491bd235cee219
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.71
  67.0414 C4H5N+ 1 67.0417 -3.42
  75.0228 C6H3+ 1 75.0229 -2.1
  76.0306 C6H4+ 1 76.0308 -2.42
  77.0384 C6H5+ 1 77.0386 -1.75
  78.0336 C5H4N+ 1 78.0338 -3.21
  78.0464 C6H6+ 1 78.0464 0.18
  89.0386 C7H5+ 1 89.0386 0.51
  90.0464 C7H6+ 1 90.0464 0.33
  91.0544 C7H7+ 1 91.0542 1.74
  92.0496 C6H6N+ 1 92.0495 1.4
  93.0574 C6H7N+ 1 93.0573 0.6
  95.0492 C6H7O+ 1 95.0491 0.77
  96.0445 C5H6NO+ 1 96.0444 1.06
  101.0388 C8H5+ 1 101.0386 1.81
  102.0339 C7H4N+ 1 102.0338 0.62
  102.0465 C8H6+ 1 102.0464 0.97
  103.0421 C7H5N+ 1 103.0417 3.88
  103.0543 C8H7+ 1 103.0542 1.04
  104.0496 C7H6N+ 1 104.0495 1.39
  105.0448 C6H5N2+ 1 105.0447 0.52
  114.046 C9H6+ 1 114.0464 -3.29
  115.0543 C9H7+ 1 115.0542 0.38
  116.0495 C8H6N+ 1 116.0495 0.06
  116.062 C9H8+ 1 116.0621 -0.42
  117.0573 C8H7N+ 1 117.0573 0.28
  118.0524 C7H6N2+ 1 118.0525 -1.39
  118.0651 C8H8N+ 1 118.0651 -0.19
  119.0491 C8H7O+ 1 119.0491 -0.09
  120.0443 C7H6NO+ 1 120.0444 -0.53
  126.0334 C9H4N+ 1 126.0338 -3.61
  127.0417 C9H5N+ 1 127.0417 0.55
  128.0493 C9H6N+ 1 128.0495 -1.16
  129.0446 C8H5N2+ 1 129.0447 -1.12
  129.0571 C9H7N+ 1 129.0573 -1.38
  130.0399 C7H4N3+ 1 130.04 -0.61
  130.0653 C9H8N+ 1 130.0651 1.1
  134.06 C8H8NO+ 1 134.06 -0.67
  140.0494 C10H6N+ 1 140.0495 -0.89
  141.0572 C10H7N+ 1 141.0573 -0.9
  142.0524 C9H6N2+ 1 142.0525 -0.98
  142.0649 C10H8N+ 1 142.0651 -1.43
  143.0602 C9H7N2+ 1 143.0604 -0.98
  143.0728 C10H9N+ 1 143.073 -1.32
  144.068 C9H8N2+ 1 144.0682 -1.5
  144.0806 C10H10N+ 1 144.0808 -1.31
  146.0598 C9H8NO+ 1 146.06 -1.76
  152.0495 C11H6N+ 1 152.0495 0.13
  153.0446 C10H5N2+ 1 153.0447 -0.66
  154.0399 C9H4N3+ 1 154.04 -0.44
  154.0519 C10H6N2+ 1 154.0525 -4.12
  155.0602 C10H7N2+ 1 155.0604 -1.15
  167.0606 C11H7N2+ 1 167.0604 1.27
  168.0681 C11H8N2+ 1 168.0682 -0.76
  169.0758 C11H9N2+ 1 169.076 -1.05
  170.0835 C11H10N2+ 1 170.0838 -1.88
  171.055 C10H7N2O+ 1 171.0553 -1.75
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  65.0385 24732.6 3
  67.0414 22583.5 3
  75.0228 57118 8
  76.0306 24632.8 3
  77.0384 122436.8 18
  78.0336 30218.3 4
  78.0464 29616.7 4
  89.0386 183428.5 27
  90.0464 143449.9 21
  91.0544 71519.8 10
  92.0496 77009.1 11
  93.0574 860759.3 128
  95.0492 30643.8 4
  96.0445 18408.4 2
  101.0388 66095.3 9
  102.0339 24346.1 3
  102.0465 259737.4 38
  103.0421 32614.3 4
  103.0543 179075.7 26
  104.0496 20716.7 3
  105.0448 122997.4 18
  114.046 26248 3
  115.0543 1262643.5 187
  116.0495 310907.6 46
  116.062 63146.7 9
  117.0573 427659.9 63
  118.0524 46099.4 6
  118.0651 633944.3 94
  119.0491 31202.6 4
  120.0443 15159.5 2
  126.0334 32372.5 4
  127.0417 27507 4
  128.0493 815450.9 121
  129.0446 394869.6 58
  129.0571 104621.8 15
  130.0399 48510.2 7
  130.0653 49201.4 7
  134.06 25746.6 3
  140.0494 189446.8 28
  141.0572 221904.3 33
  142.0524 57722.3 8
  142.0649 915534.9 136
  143.0602 400561.9 59
  143.0728 161635.5 24
  144.068 262672.2 39
  144.0806 801552.9 119
  146.0598 61392.8 9
  152.0495 66610.2 9
  153.0446 180128.9 26
  154.0399 81176.1 12
  154.0519 22314 3
  155.0602 808831.8 120
  167.0606 89494.2 13
  168.0681 952742.9 141
  169.0758 6713577.5 999
  170.0835 467342.1 69
  171.055 140900.1 20
//