ACCESSION: MSBNK-NaToxAq-NA001254
RECORD_TITLE: Galantamine; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-03di-0190000000-be2dfd33372dd4b46a4a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.065 C3H8N+ 1 58.0651 -2.75
93.07 C7H9+ 1 93.0699 0.86
109.0648 C7H9O+ 1 109.0648 -0.37
133.0884 C9H11N+ 1 133.0886 -1.65
135.0804 C9H11O+ 1 135.0804 -0.3
137.0594 C8H9O2+ 1 137.0597 -1.99
151.075 C9H11O2+ 1 151.0754 -2.56
151.0992 C9H13NO+ 1 151.0992 0.33
161.0963 C11H13O+ 1 161.0961 1.48
169.0649 C12H9O+ 1 169.0648 0.45
171.08 C12H11O+ 1 171.0804 -2.58
175.0754 C11H11O2+ 1 175.0754 0.45
175.1116 C12H15O+ 1 175.1117 -0.91
179.0855 C14H11+ 1 179.0855 0.1
181.1012 C14H13+ 1 181.1012 0.01
182.0724 C13H10O+ 1 182.0726 -1.03
185.0963 C13H13O+ 1 185.0961 0.88
189.0911 C12H13O2+ 1 189.091 0.42
191.0857 C15H11+ 1 191.0855 0.87
197.0962 C14H13O+ 1 197.0961 0.5
198.0674 C13H10O2+ 1 198.0675 -0.61
199.0754 C13H11O2+ 1 199.0754 0.08
203.1067 C13H15O2+ 1 203.1067 0.07
207.0812 C15H11O+ 1 207.0804 3.9
209.0961 C15H13O+ 1 209.0961 0.12
213.091 C14H13O2+ 1 213.091 -0.01
225.091 C15H13O2+ 1 225.091 -0.1
227.1073 C15H15O2+ 1 227.1067 2.91
229.0856 C14H13O3+ 1 229.0859 -1.48
231.1016 C14H15O3+ 1 231.1016 0.04
255.1243 C16H17NO2+ 1 255.1254 -4.34
270.1487 C17H20NO2+ 1 270.1489 -0.57
288.1593 C17H22NO3+ 1 288.1594 -0.28
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
58.065 2273.8 11
93.07 2813.9 14
109.0648 3688.9 18
133.0884 1620.7 8
135.0804 1376.7 6
137.0594 1187.1 6
151.075 1498.9 7
151.0992 3223.7 16
161.0963 1778 9
169.0649 1380 7
171.08 1675.3 8
175.0754 3036.2 15
175.1116 3236.6 16
179.0855 2425.6 12
181.1012 5727.1 29
182.0724 2378.3 12
185.0963 2409.4 12
189.0911 3672.6 18
191.0857 1110.1 5
197.0962 8962.6 45
198.0674 10846.8 55
199.0754 5402.6 27
203.1067 11635.8 59
207.0812 2590.1 13
209.0961 18604.3 94
213.091 196883.2 999
225.091 22987.9 116
227.1073 1623.2 8
229.0856 1367.2 6
231.1016 51786.1 262
255.1243 2666.7 13
270.1487 11778.6 59
288.1593 8092.8 41
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