ACCESSION: MSBNK-NaToxAq-NA001387
RECORD_TITLE: Galantamine; LC-ESI-ITFT; MS2; CE: 65%; R=15000; [M+H]+
DATE: 2019.07.31
AUTHORS: Tobias Schulze, Vaidotas Kisielius, Xiaomeng Liang, Mulatu Yohannes Nanusha, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 27

CH$NAME: Galantamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₁NO₃
CH$EXACT_MASS: 287.1521
CH$SMILES: CN1CCC23C=CC(CC2OC4=C(C=CC(=C34)C1)OC)O
CH$IUPAC: InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3
CH$LINK: INCHIKEY ASUTZQLVASHGKV-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:3449

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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 65 % (nominal)
AC$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, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.609 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 249.1957
MS$FOCUSED_ION: PRECURSOR_M/Z 288.1594
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 2.12.0

PK$SPLASH: splash10-00gi-0090000000-e9fce13ba7a8f353d9d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  94.0653 C6H8N+ 1 94.0651 1.8
  109.0649 C7H9O+ 1 109.0648 1.27
  132.0809 C9H10N+ 1 132.0808 0.97
  133.0888 C9H11N+ 1 133.0886 1.2
  134.0966 C9H12N+ 1 134.0964 1.09
  137.06 C8H9O2+ 1 137.0597 2.3
  150.0916 C9H12NO+ 1 150.0913 1.81
  151.0994 C9H13NO+ 1 151.0992 1.5
  161.0962 C11H13O+ 1 161.0961 0.49
  167.0859 C13H11+ 1 167.0855 2.48
  171.0813 C12H11O+ 1 171.0804 4.77
  175.0756 C11H11O2+ 1 175.0754 1.68
  179.0858 C14H11+ 1 179.0855 1.78
  181.1016 C14H13+ 1 181.1012 2.08
  183.0811 C13H11O+ 1 183.0804 3.34
  189.0912 C12H13O2+ 1 189.091 0.8
  191.0705 C11H11O3+ 1 191.0703 1.3
  191.085 C15H11+ 1 191.0855 -2.52
  197.0964 C14H13O+ 1 197.0961 1.66
  198.0674 C13H10O2+ 1 198.0675 -0.63
  199.0756 C13H11O2+ 1 199.0754 1.36
  203.107 C13H15O2+ 1 203.1067 1.52
  207.0808 C15H11O+ 1 207.0804 1.56
  209.0964 C15H13O+ 1 209.0961 1.39
  210.0681 C14H10O2+ 1 210.0675 2.94
  211.112 C15H15O+ 1 211.1117 1.36
  213.0913 C14H13O2+ 1 213.091 1.31
  216.1022 C13H14NO2+ 1 216.1019 1.36
  220.1126 C16H14N+ 1 220.1121 2.54
  221.0967 C16H13O+ 1 221.0961 2.62
  223.0993 C15H13NO+ 1 223.0992 0.68
  225.0913 C15H13O2+ 1 225.091 1.17
  227.1072 C15H15O2+ 1 227.1067 2.22
  229.1217 C15H17O2+ 1 229.1223 -2.66
  230.1182 C14H16NO2+ 1 230.1176 2.73
  231.1018 C14H15O3+ 1 231.1016 0.83
  238.1227 C16H16NO+ 1 238.1226 0.42
  239.1068 C16H15O2+ 1 239.1067 0.7
  241.1224 C16H17O2+ 1 241.1223 0.51
  242.0941 C15H14O3+ 1 242.0937 1.36
  245.1176 C15H17O3+ 1 245.1172 1.35
  253.1226 C17H17O2+ 1 253.1223 1.35
  255.1257 C16H17NO2+ 1 255.1254 1.23
  257.1175 C16H17O3+ 1 257.1172 1.02
  270.1491 C17H20NO2+ 1 270.1489 1.04
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  94.0653 4228.4 2
  109.0649 6094.8 3
  132.0809 11320.5 6
  133.0888 17800.2 9
  134.0966 17161.8 9
  137.06 9249.5 5
  150.0916 11214.1 6
  151.0994 65394.6 36
  161.0962 2847.8 1
  167.0859 3977 2
  171.0813 2519.1 1
  175.0756 18673.5 10
  179.0858 27525.3 15
  181.1016 12699.8 7
  183.0811 2358.3 1
  189.0912 11491.6 6
  191.0705 5114.5 2
  191.085 2299.4 1
  197.0964 225890.4 126
  198.0674 2926.8 1
  199.0756 129926.4 72
  203.107 34467.2 19
  207.0808 46619.6 26
  209.0964 174614 97
  210.0681 13565.2 7
  211.112 6538.8 3
  213.0913 772782.8 431
  216.1022 8699.9 4
  220.1126 10522.2 5
  221.0967 11563 6
  223.0993 3702.1 2
  225.0913 1451196.9 811
  227.1072 12670.8 7
  229.1217 3337.1 1
  230.1182 4788.7 2
  231.1018 1370326.5 765
  238.1227 17423.2 9
  239.1068 46844 26
  241.1224 11969.1 6
  242.0941 11735.3 6
  245.1176 25375.5 14
  253.1226 18310.6 10
  255.1257 38110.4 21
  257.1175 103027.1 57
  270.1491 1787371.6 999
//