ACCESSION: MSBNK-NaToxAq-NA001133
RECORD_TITLE: Galantamine; LC-ESI-ITFT; MS2; CE: 35%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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 0.589 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 235.2166
MS$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$SPLASH: splash10-00gi-0090000000-1b753326fe7487ddeaf3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
94.0652 C6H8N+ 1 94.0651 0.43
109.0652 C7H9O+ 1 109.0648 4.11
132.0808 C9H10N+ 1 132.0808 0.51
133.0887 C9H11N+ 1 133.0886 0.51
134.0965 C9H12N+ 1 134.0964 0.87
137.0599 C8H9O2+ 1 137.0597 1.64
150.0917 C9H12NO+ 1 150.0913 2.23
151.0994 C9H13NO+ 1 151.0992 1.5
175.0757 C11H11O2+ 1 175.0754 1.8
179.0859 C14H11+ 1 179.0855 1.96
181.1011 C14H13+ 1 181.1012 -0.58
183.081 C13H11O+ 1 183.0804 2.82
189.0908 C12H13O2+ 1 189.091 -1.23
197.0965 C14H13O+ 1 197.0961 1.88
199.0757 C13H11O2+ 1 199.0754 1.76
203.1068 C13H15O2+ 1 203.1067 0.53
207.0807 C15H11O+ 1 207.0804 1.33
209.0964 C15H13O+ 1 209.0961 1.46
210.0677 C14H10O2+ 1 210.0675 0.98
211.1126 C15H15O+ 1 211.1117 3.89
213.0914 C14H13O2+ 1 213.091 1.73
216.1023 C13H14NO2+ 1 216.1019 1.7
220.1123 C16H14N+ 1 220.1121 1.15
221.0966 C16H13O+ 1 221.0961 2.2
225.0914 C15H13O2+ 1 225.091 1.57
227.107 C15H15O2+ 1 227.1067 1.61
229.1217 C15H17O2+ 1 229.1223 -2.61
230.1176 C14H16NO2+ 1 230.1176 0
231.1019 C14H15O3+ 1 231.1016 1.34
238.1231 C16H16NO+ 1 238.1226 1.72
239.1069 C16H15O2+ 1 239.1067 0.91
241.1227 C16H17O2+ 1 241.1223 1.53
242.0936 C15H14O3+ 1 242.0937 -0.58
245.1177 C15H17O3+ 1 245.1172 1.92
253.1227 C17H17O2+ 1 253.1223 1.69
255.1256 C16H17NO2+ 1 255.1254 0.98
257.1176 C16H17O3+ 1 257.1172 1.58
270.1492 C17H20NO2+ 1 270.1489 1.23
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
94.0652 1443.5 1
109.0652 1406 1
132.0808 3858.5 4
133.0887 4502.9 5
134.0965 8128.9 9
137.0599 2999.8 3
150.0917 4873 5
151.0994 30534 34
175.0757 4968.4 5
179.0859 7637 8
181.1011 1326.2 1
183.081 1349 1
189.0908 2840.2 3
197.0965 83401.4 93
199.0757 46767.6 52
203.1068 9005.8 10
207.0807 13004.6 14
209.0964 66402.4 74
210.0677 4566.9 5
211.1126 1401.3 1
213.0914 257468.2 288
216.1023 4477 5
220.1123 4132.1 4
221.0966 4853.2 5
225.0914 678805.4 759
227.107 4246.5 4
229.1217 1303 1
230.1176 1285.6 1
231.1019 679188.2 760
238.1231 5186.7 5
239.1069 20559 23
241.1227 4411.9 4
242.0936 3423.1 3
245.1177 11741.7 13
253.1227 8859.6 9
255.1256 7943.8 8
257.1176 56203.8 62
270.1492 892569.9 999
//
