ACCESSION: MSBNK-NaToxAq-NA001011
RECORD_TITLE: Galantamine; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 1.168 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 220.1188
MS$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$SPLASH: splash10-00di-0090000000-95338c8219d62ff87c5a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
151.0992 C9H13NO+ 1 151.0992 0.21
179.0854 C14H11+ 1 179.0855 -0.71
181.1011 C14H13+ 1 181.1012 -0.2
189.0915 C12H13O2+ 1 189.091 2.39
197.0958 C14H13O+ 1 197.0961 -1.61
199.0754 C13H11O2+ 1 199.0754 0.32
203.1059 C13H15O2+ 1 203.1067 -3.54
207.0806 C15H11O+ 1 207.0804 0.96
209.0961 C15H13O+ 1 209.0961 0.02
211.1118 C15H15O+ 1 211.1117 0.41
213.091 C14H13O2+ 1 213.091 0.11
216.102 C13H14NO2+ 1 216.1019 0.36
220.1125 C16H14N+ 1 220.1121 1.71
221.0959 C16H13O+ 1 221.0961 -0.75
225.0911 C15H13O2+ 1 225.091 0.42
225.1273 C16H17O+ 1 225.1274 -0.3
227.1077 C15H15O2+ 1 227.1067 4.59
231.1017 C14H15O3+ 1 231.1016 0.44
239.1067 C16H15O2+ 1 239.1067 0.22
241.1222 C16H17O2+ 1 241.1223 -0.3
253.1225 C17H17O2+ 1 253.1223 0.69
255.1246 C16H17NO2+ 1 255.1254 -2.89
257.1178 C16H17O3+ 1 257.1172 2.37
270.1489 C17H20NO2+ 1 270.1489 0.18
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
151.0992 2588.2 6
179.0854 4145.7 10
181.1011 4026.7 10
189.0915 2022.1 5
197.0958 5553.1 14
199.0754 2817.1 7
203.1059 1479.9 3
207.0806 1524.3 4
209.0961 75687.8 199
211.1118 2527 6
213.091 93784.5 247
216.102 4418.9 11
220.1125 5727.5 15
221.0959 5408.3 14
225.0911 61578.6 162
225.1273 6265.6 16
227.1077 1569.5 4
231.1017 75124.3 198
239.1067 19130.3 50
241.1222 6285.1 16
253.1225 9728.6 25
255.1246 1224.8 3
257.1178 4484.4 11
270.1489 379028.8 999
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