ACCESSION: MSBNK-NaToxAq-NA001385
RECORD_TITLE: Galantamine; LC-ESI-ITFT; MS2; CE: 55%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 % (nominal)
AC$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$SPLASH: splash10-00gi-0090000000-daca8bedf8e9ba7b89a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
109.0649 C7H9O+ 1 109.0648 1.41
132.081 C9H10N+ 1 132.0808 1.55
133.0887 C9H11N+ 1 133.0886 0.62
134.0965 C9H12N+ 1 134.0964 0.75
137.06 C8H9O2+ 1 137.0597 2.19
150.0914 C9H12NO+ 1 150.0913 0.69
151.0994 C9H13NO+ 1 151.0992 1.29
167.0857 C13H11+ 1 167.0855 1.02
175.0756 C11H11O2+ 1 175.0754 1.15
179.0858 C14H11+ 1 179.0855 1.7
181.1015 C14H13+ 1 181.1012 1.83
183.081 C13H11O+ 1 183.0804 3.01
189.0912 C12H13O2+ 1 189.091 0.97
191.0703 C11H11O3+ 1 191.0703 0.18
197.0963 C14H13O+ 1 197.0961 1.27
199.0756 C13H11O2+ 1 199.0754 0.98
203.1068 C13H15O2+ 1 203.1067 0.92
207.0807 C15H11O+ 1 207.0804 1.19
209.0963 C15H13O+ 1 209.0961 0.88
210.0678 C14H10O2+ 1 210.0675 1.06
211.1119 C15H15O+ 1 211.1117 0.57
213.0912 C14H13O2+ 1 213.091 0.95
216.1022 C13H14NO2+ 1 216.1019 1.21
220.1124 C16H14N+ 1 220.1121 1.57
221.0966 C16H13O+ 1 221.0961 2.34
223.0986 C15H13NO+ 1 223.0992 -2.46
224.0822 C15H12O2+ 1 224.0832 -4.41
225.0912 C15H13O2+ 1 225.091 0.83
227.107 C15H15O2+ 1 227.1067 1.35
229.1227 C15H17O2+ 1 229.1223 1.8
230.1185 C14H16NO2+ 1 230.1176 3.92
231.1017 C14H15O3+ 1 231.1016 0.5
238.1227 C16H16NO+ 1 238.1226 0.16
239.1068 C16H15O2+ 1 239.1067 0.7
241.1224 C16H17O2+ 1 241.1223 0.26
242.0938 C15H14O3+ 1 242.0937 0.17
245.1175 C15H17O3+ 1 245.1172 0.98
253.1224 C17H17O2+ 1 253.1223 0.56
255.1257 C16H17NO2+ 1 255.1254 1.29
257.1174 C16H17O3+ 1 257.1172 0.78
270.149 C17H20NO2+ 1 270.1489 0.59
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
109.0649 5780.4 2
132.081 16379.8 6
133.0887 16197.5 6
134.0965 20605.6 8
137.06 8541.9 3
150.0914 16199.5 6
151.0994 87668 36
167.0857 4336.5 1
175.0756 19770.9 8
179.0858 31237.4 13
181.1015 12320.1 5
183.081 5719.9 2
189.0912 14863.5 6
191.0703 4286.5 1
197.0963 254644 106
199.0756 144428.3 60
203.1068 32763.3 13
207.0807 49458.2 20
209.0963 211565.2 88
210.0678 12938.1 5
211.1119 9801.9 4
213.0912 868184.1 362
216.1022 11741.3 4
220.1124 12151.7 5
221.0966 16586.7 6
223.0986 4839.2 2
224.0822 2612 1
225.0912 1785519 746
227.107 14804.1 6
229.1227 8587.5 3
230.1185 6782.3 2
231.1017 1837082.4 767
238.1227 15279.9 6
239.1068 65434.3 27
241.1224 13215.4 5
242.0938 12084.5 5
245.1175 35668.1 14
253.1224 26441.8 11
255.1257 33848.8 14
257.1174 120068.9 50
270.149 2390070.2 999
//
