ACCESSION: MSBNK-NaToxAq-NA002123
RECORD_TITLE: Galantamine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00gi-0090000000-a7a4bcce55b36bb9e3e2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
109.0652 C7H9O+ 1 109.0648 4.04
132.0812 C9H10N+ 1 132.0808 2.88
133.0886 C9H11N+ 1 133.0886 0.22
134.0966 C9H12N+ 1 134.0964 1.46
137.0597 C8H9O2+ 1 137.0597 -0.05
150.0914 C9H12NO+ 1 150.0913 0.23
151.0993 C9H13NO+ 1 151.0992 0.73
167.0857 C13H11+ 1 167.0855 1.15
175.0757 C11H11O2+ 1 175.0754 2.11
179.0856 C14H11+ 1 179.0855 0.58
181.1016 C14H13+ 1 181.1012 2.17
189.091 C12H13O2+ 1 189.091 -0.27
193.1016 C15H13+ 1 193.1012 2.39
197.0963 C14H13O+ 1 197.0961 1.07
199.0755 C13H11O2+ 1 199.0754 0.94
203.107 C13H15O2+ 1 203.1067 1.51
207.0808 C15H11O+ 1 207.0804 1.7
209.0963 C15H13O+ 1 209.0961 1.02
210.0672 C14H10O2+ 1 210.0675 -1.5
211.1119 C15H15O+ 1 211.1117 0.56
213.0912 C14H13O2+ 1 213.091 1.08
216.1017 C13H14NO2+ 1 216.1019 -1
220.1122 C16H14N+ 1 220.1121 0.64
221.0962 C16H13O+ 1 221.0961 0.65
225.0912 C15H13O2+ 1 225.091 0.99
227.1063 C15H15O2+ 1 227.1067 -1.65
229.122 C15H17O2+ 1 229.1223 -1.31
230.117 C14H16NO2+ 1 230.1176 -2.36
231.1018 C14H15O3+ 1 231.1016 0.91
238.123 C16H16NO+ 1 238.1226 1.63
239.1068 C16H15O2+ 1 239.1067 0.5
241.1228 C16H17O2+ 1 241.1223 2.07
242.0938 C15H14O3+ 1 242.0937 0.09
245.1175 C15H17O3+ 1 245.1172 1.21
253.1228 C17H17O2+ 1 253.1223 2.05
255.1258 C16H17NO2+ 1 255.1254 1.63
257.1174 C16H17O3+ 1 257.1172 0.87
270.1491 C17H20NO2+ 1 270.1489 0.79
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
109.0652 1399.6 2
132.0812 2534.6 4
133.0886 4546.3 8
134.0966 6689.8 12
137.0597 2756.4 5
150.0914 2198.9 4
151.0993 17192.1 32
167.0857 1130.3 2
175.0757 4000.7 7
179.0856 7140.9 13
181.1016 2639.5 4
189.091 2145.6 4
193.1016 946 1
197.0963 60968.8 114
199.0755 37045.9 69
203.107 9186.2 17
207.0808 12384.6 23
209.0963 54916.1 103
210.0672 2948.7 5
211.1119 1750 3
213.0912 227403.4 427
216.1017 2313.7 4
220.1122 3430 6
221.0962 4294.4 8
225.0912 414635.7 779
227.1063 4147 7
229.122 1326.9 2
230.117 1617.6 3
231.1018 437584.7 822
238.123 3567.4 6
239.1068 15158.6 28
241.1228 3079.6 5
242.0938 3241.3 6
245.1175 6533.4 12
253.1228 5995.9 11
255.1258 7654.2 14
257.1174 23223.6 43
270.1491 531602.4 999
//
