ACCESSION: MSBNK-NaToxAq-NA001765
RECORD_TITLE: Galantamine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 0.657 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 288.159
MS$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$SPLASH: splash10-00gi-0090000000-e9db720b62829ae80591
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
94.0654 C6H8N+ 1 94.0651 2.56
109.0648 C7H9O+ 1 109.0648 0.52
132.0809 C9H10N+ 1 132.0808 1.15
133.0889 C9H11N+ 1 133.0886 2.07
134.0966 C9H12N+ 1 134.0964 1.49
137.0601 C8H9O2+ 1 137.0597 2.68
142.0778 C11H10+ 1 142.0777 0.38
150.0915 C9H12NO+ 1 150.0913 1.22
151.0994 C9H13NO+ 1 151.0992 1.81
167.086 C13H11+ 1 167.0855 2.54
171.0811 C12H11O+ 1 171.0804 3.87
175.0757 C11H11O2+ 1 175.0754 1.73
179.0859 C14H11+ 1 179.0855 1.99
181.1013 C14H13+ 1 181.1012 0.95
183.0811 C13H11O+ 1 183.0804 3.56
189.0914 C12H13O2+ 1 189.091 1.91
197.0964 C14H13O+ 1 197.0961 1.57
198.0669 C13H10O2+ 1 198.0675 -3.02
199.0756 C13H11O2+ 1 199.0754 1.36
203.107 C13H15O2+ 1 203.1067 1.6
207.0808 C15H11O+ 1 207.0804 1.79
209.0963 C15H13O+ 1 209.0961 1.17
210.0678 C14H10O2+ 1 210.0675 1.05
211.1121 C15H15O+ 1 211.1117 1.86
213.0913 C14H13O2+ 1 213.091 1.37
216.1027 C13H14NO2+ 1 216.1019 3.46
220.1126 C16H14N+ 1 220.1121 2.38
221.0962 C16H13O+ 1 221.0961 0.59
225.0913 C15H13O2+ 1 225.091 1.28
227.107 C15H15O2+ 1 227.1067 1.47
231.1018 C14H15O3+ 1 231.1016 1.02
238.123 C16H16NO+ 1 238.1226 1.38
239.1069 C16H15O2+ 1 239.1067 1.02
241.1225 C16H17O2+ 1 241.1223 0.7
242.094 C15H14O3+ 1 242.0937 0.99
245.1175 C15H17O3+ 1 245.1172 0.99
253.1226 C17H17O2+ 1 253.1223 1.08
255.1258 C16H17NO2+ 1 255.1254 1.45
257.1176 C16H17O3+ 1 257.1172 1.59
270.1492 C17H20NO2+ 1 270.1489 1.16
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
94.0654 2148.5 2
109.0648 3068.5 3
132.0809 4928.7 5
133.0889 7340.2 7
134.0966 8806.6 9
137.0601 4329.6 4
142.0778 1291.9 1
150.0915 5721.8 6
151.0994 29392 31
167.086 3401.6 3
171.0811 1666.7 1
175.0757 9365.7 10
179.0859 14897.3 16
181.1013 5049.1 5
183.0811 1623 1
189.0914 4958.6 5
197.0964 103902.9 111
198.0669 1458.3 1
199.0756 63621.9 68
203.107 15557.6 16
207.0808 20434.9 21
209.0963 90278.1 97
210.0678 5235.3 5
211.1121 2559 2
213.0913 391431.3 421
216.1027 4641.6 4
220.1126 4054.3 4
221.0962 7053.6 7
225.0913 726591.8 781
227.107 6154.8 6
231.1018 728413.4 783
238.123 6746.8 7
239.1069 23412.9 25
241.1225 7321 7
242.094 5523.5 5
245.1175 12773 13
253.1226 11072.3 11
255.1258 14567 15
257.1176 44045.8 47
270.1492 928628.8 999
//
