ACCESSION: MSBNK-NaToxAq-NA001767
RECORD_TITLE: Galantamine; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85 % (nominal)
AC$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 0.657 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 288.159
MS$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$SPLASH: splash10-00gi-0090000000-fed6199c28f074897fba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
94.0653 C6H8N+ 1 94.0651 1.99
109.0653 C7H9O+ 1 109.0648 4.57
132.0809 C9H10N+ 1 132.0808 1.27
133.0887 C9H11N+ 1 133.0886 0.69
134.0964 C9H12N+ 1 134.0964 -0.56
137.0602 C8H9O2+ 1 137.0597 3.46
150.0916 C9H12NO+ 1 150.0913 1.63
151.0993 C9H13NO+ 1 151.0992 1.01
167.0858 C13H11+ 1 167.0855 1.81
175.0756 C11H11O2+ 1 175.0754 1.12
179.0857 C14H11+ 1 179.0855 0.71
181.1013 C14H13+ 1 181.1012 0.87
183.0797 C13H11O+ 1 183.0804 -4.28
189.0911 C12H13O2+ 1 189.091 0.38
197.0963 C14H13O+ 1 197.0961 1.03
199.0756 C13H11O2+ 1 199.0754 0.97
203.1067 C13H15O2+ 1 203.1067 0.18
207.0807 C15H11O+ 1 207.0804 1.2
209.0963 C15H13O+ 1 209.0961 0.88
210.0681 C14H10O2+ 1 210.0675 2.65
211.1119 C15H15O+ 1 211.1117 0.78
213.0912 C14H13O2+ 1 213.091 0.8
216.1021 C13H14NO2+ 1 216.1019 1.13
220.1117 C16H14N+ 1 220.1121 -1.64
221.0962 C16H13O+ 1 221.0961 0.32
225.0912 C15H13O2+ 1 225.091 0.81
227.1063 C15H15O2+ 1 227.1067 -1.49
231.1017 C14H15O3+ 1 231.1016 0.69
238.1228 C16H16NO+ 1 238.1226 0.61
239.1068 C16H15O2+ 1 239.1067 0.76
241.1224 C16H17O2+ 1 241.1223 0.45
242.0947 C15H14O3+ 1 242.0937 3.89
245.1176 C15H17O3+ 1 245.1172 1.55
253.1226 C17H17O2+ 1 253.1223 1.2
255.1256 C16H17NO2+ 1 255.1254 0.79
257.1174 C16H17O3+ 1 257.1172 0.64
270.149 C17H20NO2+ 1 270.1489 0.59
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
94.0653 1349.9 2
109.0653 1191.1 2
132.0809 1963 3
133.0887 2980.5 5
134.0964 5235.3 9
137.0602 2028.7 3
150.0916 3039.5 5
151.0993 18117 31
167.0858 1347.6 2
175.0756 4966.9 8
179.0857 6823 11
181.1013 3103.2 5
183.0797 1085.3 1
189.0911 2334.7 4
197.0963 60902.1 105
199.0756 36282.5 62
203.1067 7621.8 13
207.0807 11112.2 19
209.0963 53316.5 92
210.0681 2202.8 3
211.1119 1793.6 3
213.0912 231038.6 400
216.1021 2415.1 4
220.1117 3327.9 5
221.0962 3776.4 6
225.0912 441159.7 765
227.1063 4010 6
231.1017 439196 761
238.1228 2647.3 4
239.1068 13407.3 23
241.1224 3766.9 6
242.0947 3382.4 5
245.1176 7892.2 13
253.1226 5157.4 8
255.1256 7385.3 12
257.1174 26132.5 45
270.149 575828.8 999
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