ACCESSION: MSBNK-NaToxAq-NA002013
RECORD_TITLE: Galantamine; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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 0.643 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 288.1592
MS$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$SPLASH: splash10-00gi-0090000000-b5464b94d8d9cffde91c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.065 C7H9O+ 1 109.0648 2.37
  132.081 C9H10N+ 1 132.0808 1.96
  133.0889 C9H11N+ 1 133.0886 1.94
  134.0965 C9H12N+ 1 134.0964 0.78
  137.0596 C8H9O2+ 1 137.0597 -0.71
  150.0915 C9H12NO+ 1 150.0913 1.14
  151.0994 C9H13NO+ 1 151.0992 1.64
  167.085 C13H11+ 1 167.0855 -3.32
  171.0802 C12H11O+ 1 171.0804 -1.56
  175.0756 C11H11O2+ 1 175.0754 1.23
  179.0858 C14H11+ 1 179.0855 1.27
  181.0646 C13H9O+ 1 181.0648 -1.15
  181.1015 C14H13+ 1 181.1012 1.67
  186.0667 C12H10O2+ 1 186.0675 -4.37
  189.0912 C12H13O2+ 1 189.091 1.1
  193.1009 C15H13+ 1 193.1012 -1.64
  197.0964 C14H13O+ 1 197.0961 1.38
  199.0756 C13H11O2+ 1 199.0754 1.17
  203.1069 C13H15O2+ 1 203.1067 1.43
  207.0808 C15H11O+ 1 207.0804 1.85
  209.0963 C15H13O+ 1 209.0961 0.94
  210.0679 C14H10O2+ 1 210.0675 1.92
  211.0751 C14H11O2+ 1 211.0754 -1.06
  211.1123 C15H15O+ 1 211.1117 2.44
  213.0912 C14H13O2+ 1 213.091 1.01
  216.1021 C13H14NO2+ 1 216.1019 1.12
  220.1124 C16H14N+ 1 220.1121 1.33
  221.0963 C16H13O+ 1 221.0961 1.13
  225.0912 C15H13O2+ 1 225.091 0.92
  227.107 C15H15O2+ 1 227.1067 1.71
  229.1219 C15H17O2+ 1 229.1223 -1.71
  230.1181 C14H16NO2+ 1 230.1176 2.28
  231.1017 C14H15O3+ 1 231.1016 0.71
  238.1229 C16H16NO+ 1 238.1226 0.99
  239.1069 C16H15O2+ 1 239.1067 1.14
  241.1226 C16H17O2+ 1 241.1223 1.13
  242.0937 C15H14O3+ 1 242.0937 -0.23
  245.1174 C15H17O3+ 1 245.1172 0.84
  253.1227 C17H17O2+ 1 253.1223 1.39
  255.1256 C16H17NO2+ 1 255.1254 1.03
  257.1175 C16H17O3+ 1 257.1172 0.99
  270.1491 C17H20NO2+ 1 270.1489 0.9
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  109.065 4069.8 1
  132.081 11954.7 5
  133.0889 17531.2 8
  134.0965 18257.6 8
  137.0596 9894.8 4
  150.0915 12000.6 5
  151.0994 62261.9 29
  167.085 4245.3 2
  171.0802 4703.5 2
  175.0756 20914.7 9
  179.0858 31391.5 14
  181.0646 3042 1
  181.1015 9420.9 4
  186.0667 2296.3 1
  189.0912 12884.1 6
  193.1009 4063.1 1
  197.0964 236870 112
  199.0756 149995.9 71
  203.1069 42153.2 19
  207.0808 49594.9 23
  209.0963 207323.1 98
  210.0679 12166.9 5
  211.0751 3417.5 1
  211.1123 5361 2
  213.0912 904112.8 428
  216.1021 7711.5 3
  220.1124 12019.9 5
  221.0963 15580.7 7
  225.0912 1640856.2 777
  227.107 13338 6
  229.1219 5780.5 2
  230.1181 3563.3 1
  231.1017 1643226.5 778
  238.1229 17294.2 8
  239.1069 54415.5 25
  241.1226 16708.4 7
  242.0937 13231.4 6
  245.1174 30871.2 14
  253.1227 25741.9 12
  255.1256 34168.1 16
  257.1175 105002.1 49
  270.1491 2108900.2 999
//