ACCESSION: MSBNK-NaToxAq-NA000882
RECORD_TITLE: Galantamine; LC-ESI-ITFT; MS2; CE: 30%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-01q0-0090000000-f870b81f39dc9ad806e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
94.065 C6H8N+ 1 94.0651 -1.39
109.0645 C7H9O+ 1 109.0648 -2.25
134.0962 C9H12N+ 1 134.0964 -1.79
137.0593 C8H9O2+ 1 137.0597 -2.99
151.0989 C9H13NO+ 1 151.0992 -1.55
175.0757 C11H11O2+ 1 175.0754 1.89
181.1013 C14H13+ 1 181.1012 0.7
197.0957 C14H13O+ 1 197.0961 -1.84
198.0672 C13H10O2+ 1 198.0675 -1.54
199.0749 C13H11O2+ 1 199.0754 -2.05
203.1065 C13H15O2+ 1 203.1067 -0.9
207.0809 C15H11O+ 1 207.0804 2.14
209.0958 C15H13O+ 1 209.0961 -1.51
213.0907 C14H13O2+ 1 213.091 -1.4
225.0908 C15H13O2+ 1 225.091 -1.06
231.1013 C14H15O3+ 1 231.1016 -1.18
239.1059 C16H15O2+ 1 239.1067 -3.06
241.1233 C16H17O2+ 1 241.1223 3.92
257.117 C16H17O3+ 1 257.1172 -1.03
270.1484 C17H20NO2+ 1 270.1489 -1.54
288.159 C17H22NO3+ 1 288.1594 -1.38
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
94.065 3471.8 7
109.0645 7725 16
134.0962 4017.3 8
137.0593 4626.8 9
151.0989 23553.1 50
175.0757 4384.3 9
181.1013 4969.5 10
197.0957 31318.8 67
198.0672 3288.7 7
199.0749 19242.4 41
203.1065 18351.9 39
207.0809 4686.6 10
209.0958 60304.3 129
213.0907 353482.6 759
225.0908 143421.7 308
231.1013 334210.5 718
239.1059 3880 8
241.1233 4939.9 10
257.117 9480.5 20
270.1484 133379.8 286
288.159 464668.8 999
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