ACCESSION: MSBNK-NaToxAq-NA001257
RECORD_TITLE: Galantamine; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-00gi-0090000000-1cda885aa41aedf4110a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0543 C7H7+ 1 91.0542 0.78
94.0651 C6H8N+ 1 94.0651 -0.33
109.065 C7H9O+ 1 109.0648 2.36
132.0809 C9H10N+ 1 132.0808 0.98
133.0886 C9H11N+ 1 133.0886 -0.05
134.0966 C9H12N+ 1 134.0964 1
137.0597 C8H9O2+ 1 137.0597 0.24
150.0916 C9H12NO+ 1 150.0913 1.46
151.0993 C9H13NO+ 1 151.0992 0.74
161.0964 C11H13O+ 1 161.0961 1.95
167.0857 C13H11+ 1 167.0855 1.14
171.0806 C12H11O+ 1 171.0804 1.07
175.0756 C11H11O2+ 1 175.0754 1.23
179.0857 C14H11+ 1 179.0855 1.13
181.1014 C14H13+ 1 181.1012 1.36
189.0912 C12H13O2+ 1 189.091 1.07
197.0963 C14H13O+ 1 197.0961 1.19
198.067 C13H10O2+ 1 198.0675 -2.54
199.0756 C13H11O2+ 1 199.0754 1.15
203.107 C13H15O2+ 1 203.1067 1.5
207.0808 C15H11O+ 1 207.0804 1.83
209.0963 C15H13O+ 1 209.0961 0.93
210.0677 C14H10O2+ 1 210.0675 1.03
211.1115 C15H15O+ 1 211.1117 -1.05
213.0912 C14H13O2+ 1 213.091 0.92
216.1021 C13H14NO2+ 1 216.1019 1.11
220.1123 C16H14N+ 1 220.1121 0.97
221.0965 C16H13O+ 1 221.0961 1.88
225.0912 C15H13O2+ 1 225.091 0.78
227.1071 C15H15O2+ 1 227.1067 1.77
229.0852 C14H13O3+ 1 229.0859 -3.15
229.1226 C15H17O2+ 1 229.1223 1.48
230.1171 C14H16NO2+ 1 230.1176 -1.97
231.1017 C14H15O3+ 1 231.1016 0.37
238.1228 C16H16NO+ 1 238.1226 0.52
239.1068 C16H15O2+ 1 239.1067 0.41
241.1224 C16H17O2+ 1 241.1223 0.22
242.0939 C15H14O3+ 1 242.0937 0.76
245.1173 C15H17O3+ 1 245.1172 0.43
253.1225 C17H17O2+ 1 253.1223 0.74
255.1256 C16H17NO2+ 1 255.1254 0.86
257.1174 C16H17O3+ 1 257.1172 0.88
270.149 C17H20NO2+ 1 270.1489 0.44
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
91.0543 2545.3 1
94.0651 4759.8 2
109.065 6907.1 3
132.0809 11827.9 5
133.0886 14999.4 6
134.0966 24250.1 10
137.0597 11596.8 5
150.0916 15021.8 6
151.0993 80784.2 36
161.0964 2616.5 1
167.0857 5319.6 2
171.0806 2871.6 1
175.0756 23935 10
179.0857 33597.8 15
181.1014 15359.4 6
189.0912 14877.8 6
197.0963 268756.9 121
198.067 4549.2 2
199.0756 155943.1 70
203.107 39817.7 17
207.0808 47798.2 21
209.0963 212840.5 96
210.0677 15510.6 7
211.1115 10361.2 4
213.0912 923149.8 417
216.1021 12853.6 5
220.1123 11475.9 5
221.0965 17880.5 8
225.0912 1736823 784
227.1071 13602.2 6
229.0852 3099.2 1
229.1226 6577.8 2
230.1171 4133.9 1
231.1017 1700902.4 768
238.1228 17749.8 8
239.1068 57574.2 26
241.1224 17258.7 7
242.0939 14045.8 6
245.1173 32577.1 14
253.1225 25236.1 11
255.1256 36275.5 16
257.1174 119263.1 53
270.149 2211070.2 999
//
