ACCESSION: MSBNK-NaToxAq-NA001644
RECORD_TITLE: Galantamine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 0.583 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 235.2167
MS$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$SPLASH: splash10-01ot-0910000000-8fa5c5d0a6cc929b5963
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0542 C7H7+ 1 91.0542 0.06
103.0541 C8H7+ 1 103.0542 -1.08
105.0699 C8H9+ 1 105.0699 -0.24
109.0647 C7H9O+ 1 109.0648 -0.7
115.0541 C9H7+ 1 115.0542 -1.04
121.065 C8H9O+ 1 121.0648 1.6
128.0622 C10H8+ 1 128.0621 1.43
129.0701 C10H9+ 1 129.0699 1.53
133.065 C9H9O+ 1 133.0648 1.55
135.0804 C9H11O+ 1 135.0804 -0.5
141.0701 C11H9+ 1 141.0699 1.24
142.0777 C11H10+ 1 142.0777 -0.28
143.0857 C11H11+ 1 143.0855 1.1
145.0645 C10H9O+ 1 145.0648 -1.68
146.0722 C10H10O+ 1 146.0726 -2.6
151.0754 C9H11O2+ 1 151.0754 0.04
152.062 C12H8+ 1 152.0621 -0.3
153.0701 C12H9+ 1 153.0699 1.19
155.0493 C11H7O+ 1 155.0491 1
155.0855 C12H11+ 1 155.0855 -0.23
159.0808 C11H11O+ 1 159.0804 2.21
160.0515 C10H8O2+ 1 160.0519 -2.32
160.0884 C11H12O+ 1 160.0883 0.58
161.0965 C11H13O+ 1 161.0961 2.67
165.0702 C13H9+ 1 165.0699 1.97
166.0778 C13H10+ 1 166.0777 0.67
167.0857 C13H11+ 1 167.0855 1.03
169.0651 C12H9O+ 1 169.0648 1.79
170.0727 C12H10O+ 1 170.0726 0.52
171.0805 C12H11O+ 1 171.0804 0.44
175.0754 C11H11O2+ 1 175.0754 0.49
175.1122 C12H15O+ 1 175.1117 2.44
178.0785 C14H10+ 1 178.0777 4.31
179.0855 C14H11+ 1 179.0855 -0.06
180.0563 C13H8O+ 1 180.057 -3.49
181.065 C13H9O+ 1 181.0648 0.99
181.1015 C14H13+ 1 181.1012 1.7
182.0727 C13H10O+ 1 182.0726 0.73
183.0442 C12H7O2+ 1 183.0441 0.6
183.0806 C13H11O+ 1 183.0804 1.14
185.0963 C13H13O+ 1 185.0961 0.87
188.083 C12H12O2+ 1 188.0832 -0.98
189.091 C12H13O2+ 1 189.091 0.23
191.0859 C15H11+ 1 191.0855 2.03
194.0725 C14H10O+ 1 194.0726 -0.41
195.0808 C14H11O+ 1 195.0804 2.01
197.0599 C13H9O2+ 1 197.0597 0.93
197.0964 C14H13O+ 1 197.0961 1.35
198.0676 C13H10O2+ 1 198.0675 0.45
199.0757 C13H11O2+ 1 199.0754 1.82
203.1066 C13H15O2+ 1 203.1067 -0.05
209.0953 C15H13O+ 1 209.0961 -3.93
210.0673 C14H10O2+ 1 210.0675 -1.05
211.0754 C14H11O2+ 1 211.0754 0.03
213.0911 C14H13O2+ 1 213.091 0.59
214.0633 C13H10O3+ 1 214.0624 3.97
216.0781 C13H12O3+ 1 216.0781 0.03
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
91.0542 3569.8 31
103.0541 1580.6 14
105.0699 4588.1 40
109.0647 2334.3 20
115.0541 1205.4 10
121.065 2595 23
128.0622 2146.2 19
129.0701 1857.8 16
133.065 1122.6 9
135.0804 6426.7 57
141.0701 2326.1 20
142.0777 2670.6 23
143.0857 2619 23
145.0645 2263.1 20
146.0722 2594.3 23
151.0754 1457.5 12
152.062 2044.7 18
153.0701 4652.6 41
155.0493 1387.1 12
155.0855 1807.6 16
159.0808 1857.8 16
160.0515 975.1 8
160.0884 3988.9 35
161.0965 3656.8 32
165.0702 3926.2 34
166.0778 5568.5 49
167.0857 1681.2 14
169.0651 6648 59
170.0727 10099.5 89
171.0805 2273.2 20
175.0754 5432.3 48
175.1122 4033.3 35
178.0785 1224.1 10
179.0855 3339.6 29
180.0563 947.3 8
181.065 9293.3 82
181.1015 3678.9 32
182.0727 28300.9 251
183.0442 15141 134
183.0806 2728 24
185.0963 12876.2 114
188.083 1612 14
189.091 2794.1 24
191.0859 2131.1 18
194.0725 1920.6 17
195.0808 1742.7 15
197.0599 4882.3 43
197.0964 2483.8 22
198.0676 112220.7 999
199.0757 1350.6 12
203.1066 2275.8 20
209.0953 1573.1 14
210.0673 1669.4 14
211.0754 1355.2 12
213.0911 57454.2 511
214.0633 1148.3 10
216.0781 1520 13
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