ACCESSION: MSBNK-NaToxAq-NA000881
RECORD_TITLE: Galantamine; LC-ESI-ITFT; MS2; CE: 25%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal)
AC$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 0.580 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$SPLASH: splash10-00gr-0090000000-cea4f7201e59e1736ebc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
94.0652 C6H8N+ 1 94.0651 0.64
109.0648 C7H9O+ 1 109.0648 -0.29
132.0809 C9H10N+ 1 132.0808 0.72
133.0887 C9H11N+ 1 133.0886 0.6
134.0966 C9H12N+ 1 134.0964 0.94
137.0598 C8H9O2+ 1 137.0597 0.91
150.0914 C9H12NO+ 1 150.0913 0.3
151.0993 C9H13NO+ 1 151.0992 0.88
175.0756 C11H11O2+ 1 175.0754 1.28
179.0857 C14H11+ 1 179.0855 0.95
181.1012 C14H13+ 1 181.1012 -0.14
197.0963 C14H13O+ 1 197.0961 0.94
198.0676 C13H10O2+ 1 198.0675 0.31
199.0755 C13H11O2+ 1 199.0754 0.55
203.1069 C13H15O2+ 1 203.1067 0.97
207.0807 C15H11O+ 1 207.0804 1.32
209.0963 C15H13O+ 1 209.0961 0.97
210.0678 C14H10O2+ 1 210.0675 1.31
213.0912 C14H13O2+ 1 213.091 0.96
216.1022 C13H14NO2+ 1 216.1019 1.27
220.1123 C16H14N+ 1 220.1121 0.97
221.0965 C16H13O+ 1 221.0961 1.96
225.0912 C15H13O2+ 1 225.091 0.97
227.1068 C15H15O2+ 1 227.1067 0.84
231.1017 C14H15O3+ 1 231.1016 0.61
238.1228 C16H16NO+ 1 238.1226 0.69
239.1068 C16H15O2+ 1 239.1067 0.77
241.1222 C16H17O2+ 1 241.1223 -0.63
242.094 C15H14O3+ 1 242.0937 0.98
245.1175 C15H17O3+ 1 245.1172 0.97
253.1226 C17H17O2+ 1 253.1223 1.09
255.1256 C16H17NO2+ 1 255.1254 0.79
257.1175 C16H17O3+ 1 257.1172 1.1
270.1491 C17H20NO2+ 1 270.1489 1.05
273.1367 C16H19NO3+ 1 273.1359 2.68
288.1596 C17H22NO3+ 1 288.1594 0.63
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
94.0652 2350.5 1
109.0648 4785.5 3
132.0809 10637.7 7
133.0887 16627.9 11
134.0966 14564.4 9
137.0598 8195.8 5
150.0914 10811.7 7
151.0993 54200.2 36
175.0756 16398.1 11
179.0857 26298.4 17
181.1012 10916.4 7
197.0963 173401.3 118
198.0676 6430.3 4
199.0755 97782.5 66
203.1069 25426.1 17
207.0807 39126.7 26
209.0963 142216.8 96
210.0678 10298.9 7
213.0912 579173.1 394
216.1022 6979 4
220.1123 7795.1 5
221.0965 11464.6 7
225.0912 1201110.5 819
227.1068 10393.1 7
231.1017 1110652 757
238.1228 14466.5 9
239.1068 40431.1 27
241.1222 8816.8 6
242.094 7968.2 5
245.1175 23755.6 16
253.1226 17408.6 11
255.1256 43296.6 29
257.1175 99103.3 67
270.1491 1464800.1 999
273.1367 3101.4 2
288.1596 1068102.6 728
//
