ACCESSION: MSBNK-NaToxAq-NA001646
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 HCD
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 0.583 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$SPLASH: splash10-000t-0900000000-d8d5b037705625160996
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0386 C6H5+ 1 77.0386 0.14
79.0542 C6H7+ 1 79.0542 -0.72
81.0334 C5H5O+ 1 81.0335 -1.63
81.0699 C6H9+ 1 81.0699 0.71
91.0542 C7H7+ 1 91.0542 -0.44
93.0698 C7H9+ 1 93.0699 -1.1
103.0541 C8H7+ 1 103.0542 -1.52
105.0698 C8H9+ 1 105.0699 -1.19
107.049 C7H7O+ 1 107.0491 -0.93
109.0647 C7H9O+ 1 109.0648 -0.84
115.0543 C9H7+ 1 115.0542 0.22
121.0646 C8H9O+ 1 121.0648 -1.18
123.08 C8H11O+ 1 123.0804 -3.83
128.062 C10H8+ 1 128.0621 -0.47
129.0697 C10H9+ 1 129.0699 -1.07
131.0491 C9H7O+ 1 131.0491 -0.64
131.0858 C10H11+ 1 131.0855 1.97
132.0571 C9H8O+ 1 132.057 0.75
132.0802 C9H10N+ 1 132.0808 -4.49
133.0642 C9H9O+ 1 133.0648 -4.64
134.0963 C9H12N+ 1 134.0964 -1.12
135.0804 C9H11O+ 1 135.0804 -0.5
141.0698 C11H9+ 1 141.0699 -0.71
142.0776 C11H10+ 1 142.0777 -0.93
143.0854 C11H11+ 1 143.0855 -0.71
144.057 C10H8O+ 1 144.057 0.52
145.0648 C10H9O+ 1 145.0648 -0.21
146.0726 C10H10O+ 1 146.0726 -0.31
147.0442 C9H7O2+ 1 147.0441 0.7
148.0524 C9H8O2+ 1 148.0519 3.37
151.075 C9H11O2+ 1 151.0754 -2.28
152.062 C12H8+ 1 152.0621 -0.1
153.0698 C12H9+ 1 153.0699 -0.61
154.0775 C12H10+ 1 154.0777 -1.31
155.049 C11H7O+ 1 155.0491 -0.96
155.0854 C12H11+ 1 155.0855 -0.82
157.0653 C11H9O+ 1 157.0648 3.31
158.0725 C11H10O+ 1 158.0726 -0.48
159.0804 C11H11O+ 1 159.0804 -0.38
160.0523 C10H8O2+ 1 160.0519 2.73
160.0882 C11H12O+ 1 160.0883 -0.56
161.0593 C10H9O2+ 1 161.0597 -2.58
161.0961 C11H13O+ 1 161.0961 0.2
162.0678 C10H10O2+ 1 162.0675 1.67
165.0698 C13H9+ 1 165.0699 -0.43
166.0777 C13H10+ 1 166.0777 0.03
167.0855 C13H11+ 1 167.0855 -0.34
168.0568 C12H8O+ 1 168.057 -0.75
169.0647 C12H9O+ 1 169.0648 -0.29
170.0726 C12H10O+ 1 170.0726 -0.19
171.0804 C12H11O+ 1 171.0804 -0.27
173.0596 C11H9O2+ 1 173.0597 -0.48
174.067 C11H10O2+ 1 174.0675 -3.19
175.0752 C11H11O2+ 1 175.0754 -0.73
175.1118 C12H15O+ 1 175.1117 0.35
178.0778 C14H10+ 1 178.0777 0.71
179.0854 C14H11+ 1 179.0855 -0.66
180.0568 C13H8O+ 1 180.057 -0.95
181.0646 C13H9O+ 1 181.0648 -0.86
181.1014 C14H13+ 1 181.1012 1.28
182.0725 C13H10O+ 1 182.0726 -0.61
183.0439 C12H7O2+ 1 183.0441 -0.73
183.0803 C13H11O+ 1 183.0804 -0.86
185.0961 C13H13O+ 1 185.0961 -0.12
188.0834 C12H12O2+ 1 188.0832 1.21
190.0777 C15H10+ 1 190.0777 -0.04
191.0858 C15H11+ 1 191.0855 1.47
194.0727 C14H10O+ 1 194.0726 0.45
195.0802 C14H11O+ 1 195.0804 -1.28
197.0596 C13H9O2+ 1 197.0597 -0.77
197.0956 C14H13O+ 1 197.0961 -2.37
198.0673 C13H10O2+ 1 198.0675 -0.93
201.0554 C12H9O3+ 1 201.0546 4.03
203.106 C13H15O2+ 1 203.1067 -3.28
207.0808 C15H11O+ 1 207.0804 1.5
210.0675 C14H10O2+ 1 210.0675 -0.25
211.0747 C14H11O2+ 1 211.0754 -3.22
212.0826 C14H12O2+ 1 212.0832 -2.56
213.0909 C14H13O2+ 1 213.091 -0.56
214.0627 C13H10O3+ 1 214.0624 1.33
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
77.0386 3000.8 15
79.0542 2411.5 12
81.0334 1587.6 8
81.0699 1839.4 9
91.0542 8486.5 44
93.0698 2151.1 11
103.0541 2984.9 15
105.0698 13172.3 68
107.049 1962.6 10
109.0647 3246.8 16
115.0543 3917.6 20
121.0646 3958.3 20
123.08 2078.9 10
128.062 10244.8 53
129.0697 6620.8 34
131.0491 3270.7 17
131.0858 1612.8 8
132.0571 1364.3 7
132.0802 1846.6 9
133.0642 1676.2 8
134.0963 1781.4 9
135.0804 12125.8 63
141.0698 8882.4 46
142.0776 13522.8 70
143.0854 6066.7 31
144.057 2726.9 14
145.0648 6491 33
146.0726 5580.8 29
147.0442 1446.8 7
148.0524 1672.8 8
151.075 2138.4 11
152.062 9057.9 47
153.0698 15592.4 81
154.0775 4261.7 22
155.049 11874.6 61
155.0854 4616.7 24
157.0653 2497 13
158.0725 3438.9 17
159.0804 5054.9 26
160.0523 2050.1 10
160.0882 6942.3 36
161.0593 2270.8 11
161.0961 4999.3 26
162.0678 3406.6 17
165.0698 11455.2 59
166.0777 10619 55
167.0855 3235.4 16
168.0568 4475.7 23
169.0647 28515.6 148
170.0726 30665.3 159
171.0804 3378.9 17
173.0596 2212.8 11
174.067 1605.1 8
175.0752 8928.7 46
175.1118 2922.2 15
178.0778 3773.3 19
179.0854 7654.6 39
180.0568 1687.4 8
181.0646 34411.3 179
181.1014 2254.7 11
182.0725 53990.2 281
183.0439 66771.5 348
183.0803 4074.9 21
185.0961 16601.2 86
188.0834 3347.4 17
190.0777 1896.8 9
191.0858 1918.4 9
194.0727 3687.7 19
195.0802 3294.8 17
197.0596 17305.6 90
197.0956 1706.4 8
198.0673 191668.8 999
201.0554 2175.6 11
203.106 1400.7 7
207.0808 1325.5 6
210.0675 3321.1 17
211.0747 1551.7 8
212.0826 2775.9 14
213.0909 35437.7 184
214.0627 2127.8 11
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