ACCESSION: MSBNK-NaToxAq-NA001386
RECORD_TITLE: Galantamine; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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 0.609 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 249.1957
MS$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$SPLASH: splash10-000t-0910000000-558d99d50382182df2d3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0649 C3H8N+ 1 58.0651 -4.64
77.0386 C6H5+ 1 77.0386 0.36
79.0542 C6H7+ 1 79.0542 -0.77
81.0336 C5H5O+ 1 81.0335 1.35
81.07 C6H9+ 1 81.0699 1.99
91.0543 C7H7+ 1 91.0542 0.44
93.07 C7H9+ 1 93.0699 1.14
94.0415 C6H6O+ 1 94.0413 1.54
94.0651 C6H8N+ 1 94.0651 -0.23
103.0542 C8H7+ 1 103.0542 -0.43
105.0699 C8H9+ 1 105.0699 0.03
107.0492 C7H7O+ 1 107.0491 0.2
108.0574 C7H8O+ 1 108.057 3.81
109.0647 C7H9O+ 1 109.0648 -0.76
115.0542 C9H7+ 1 115.0542 -0.22
117.07 C9H9+ 1 117.0699 0.84
119.0859 C9H11+ 1 119.0855 2.89
121.0648 C8H9O+ 1 121.0648 0.35
122.0724 C8H10O+ 1 122.0726 -2.02
123.0805 C8H11O+ 1 123.0804 0.79
128.062 C10H8+ 1 128.0621 -0.18
129.0699 C10H9+ 1 129.0699 0.52
131.0492 C9H7O+ 1 131.0491 0.1
131.0853 C10H11+ 1 131.0855 -1.48
132.0809 C9H10N+ 1 132.0808 1.2
133.0649 C9H9O+ 1 133.0648 0.67
133.0887 C9H11N+ 1 133.0886 0.62
134.0963 C9H12N+ 1 134.0964 -0.95
135.0805 C9H11O+ 1 135.0804 0.45
136.0521 C8H8O2+ 1 136.0519 1.87
137.06 C8H9O2+ 1 137.0597 1.86
141.0699 C11H9+ 1 141.0699 0.46
142.0777 C11H10+ 1 142.0777 -0.29
143.0854 C11H11+ 1 143.0855 -0.81
144.057 C10H8O+ 1 144.057 0.03
145.0647 C10H9O+ 1 145.0648 -0.89
146.0726 C10H10O+ 1 146.0726 0.09
147.0799 C10H11O+ 1 147.0804 -3.61
148.0517 C9H8O2+ 1 148.0519 -1.23
151.0754 C9H11O2+ 1 151.0754 0.22
151.099 C9H13NO+ 1 151.0992 -1.23
152.0622 C12H8+ 1 152.0621 0.68
153.0699 C12H9+ 1 153.0699 0.27
154.0775 C12H10+ 1 154.0777 -1.12
155.0491 C11H7O+ 1 155.0491 -0.17
155.0857 C12H11+ 1 155.0855 0.95
157.0649 C11H9O+ 1 157.0648 0.62
158.0725 C11H10O+ 1 158.0726 -0.63
159.0805 C11H11O+ 1 159.0804 0.55
160.0518 C10H8O2+ 1 160.0519 -0.52
160.0884 C11H12O+ 1 160.0883 1.05
161.0596 C10H9O2+ 1 161.0597 -0.78
161.0962 C11H13O+ 1 161.0961 0.49
162.0676 C10H10O2+ 1 162.0675 0.46
165.07 C13H9+ 1 165.0699 0.6
166.0778 C13H10+ 1 166.0777 0.39
167.0854 C13H11+ 1 167.0855 -0.9
168.0569 C12H8O+ 1 168.057 -0.58
169.0649 C12H9O+ 1 169.0648 0.5
169.101 C13H13+ 1 169.1012 -1.27
170.0727 C12H10O+ 1 170.0726 0.4
171.08 C12H11O+ 1 171.0804 -2.54
172.0881 C12H12O+ 1 172.0883 -0.93
173.0597 C11H9O2+ 1 173.0597 0.01
174.0678 C11H10O2+ 1 174.0675 1.42
175.0755 C11H11O2+ 1 175.0754 0.63
175.1119 C12H15O+ 1 175.1117 0.84
178.0777 C14H10+ 1 178.0777 0.17
179.0857 C14H11+ 1 179.0855 0.76
180.0574 C13H8O+ 1 180.057 2.32
181.0649 C13H9O+ 1 181.0648 0.36
181.1012 C14H13+ 1 181.1012 0.4
182.0727 C13H10O+ 1 182.0726 0.35
183.0441 C12H7O2+ 1 183.0441 0.05
185.0961 C13H13O+ 1 185.0961 0.24
187.0759 C12H11O2+ 1 187.0754 2.71
188.0835 C12H12O2+ 1 188.0832 1.63
189.0696 C15H9+ 1 189.0699 -1.23
189.091 C12H13O2+ 1 189.091 0
190.0775 C15H10+ 1 190.0777 -1.16
191.0858 C15H11+ 1 191.0855 1.23
194.0726 C14H10O+ 1 194.0726 -0.02
195.0808 C14H11O+ 1 195.0804 1.69
197.0598 C13H9O2+ 1 197.0597 0.31
197.0962 C14H13O+ 1 197.0961 0.73
198.0675 C13H10O2+ 1 198.0675 -0.01
203.1068 C13H15O2+ 1 203.1067 0.47
207.0803 C15H11O+ 1 207.0804 -0.65
209.096 C15H13O+ 1 209.0961 -0.43
210.0676 C14H10O2+ 1 210.0675 0.55
211.0753 C14H11O2+ 1 211.0754 -0.4
212.0834 C14H12O2+ 1 212.0832 1.25
213.091 C14H13O2+ 1 213.091 0.09
214.0625 C13H10O3+ 1 214.0624 0.41
216.0784 C13H12O3+ 1 216.0781 1.45
224.0838 C15H12O2+ 1 224.0832 2.88
225.0917 C15H13O2+ 1 225.091 3.2
227.0704 C14H11O3+ 1 227.0703 0.52
254.1176 C16H16NO2+ 1 254.1176 0.16
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
58.0649 2355.6 4
77.0386 6691.6 12
79.0542 6237 11
81.0336 7256.4 13
81.07 5521.8 10
91.0543 20828.8 38
93.07 8328.8 15
94.0415 2873.8 5
94.0651 4769.9 8
103.0542 4528.3 8
105.0699 34898.5 65
107.0492 4747.4 8
108.0574 1982.4 3
109.0647 9804.9 18
115.0542 6873.8 12
117.07 3033.5 5
119.0859 1827.2 3
121.0648 7357.6 13
122.0724 2731.9 5
123.0805 4511 8
128.062 20971.3 39
129.0699 17490.3 32
131.0492 4315.8 8
131.0853 3694.5 6
132.0809 6590.7 12
133.0649 5971.5 11
133.0887 1884.7 3
134.0963 5329.6 9
135.0805 35283.7 65
136.0521 2360.6 4
137.06 2213.4 4
141.0699 14116.7 26
142.0777 23656.9 44
143.0854 14240.7 26
144.057 7377.6 13
145.0647 14668.8 27
146.0726 14759.1 27
147.0799 3340.9 6
148.0517 3007.1 5
151.0754 5365.5 10
151.099 2024.1 3
152.0622 14459.3 26
153.0699 32232 60
154.0775 11940.5 22
155.0491 12035.3 22
155.0857 13404.1 24
157.0649 7129.1 13
158.0725 8082.7 15
159.0805 13693.4 25
160.0518 5432.9 10
160.0884 17067.6 31
161.0596 4677.1 8
161.0962 20492.6 38
162.0676 10398.2 19
165.07 22254.3 41
166.0778 32508.1 60
167.0854 10912.2 20
168.0569 8926.7 16
169.0649 48167.3 89
169.101 3488.2 6
170.0727 73295.9 136
171.08 9832.2 18
172.0881 2765.5 5
173.0597 4530.6 8
174.0678 5113.3 9
175.0755 27344.3 50
175.1119 10287.6 19
178.0777 11468.2 21
179.0857 25430.9 47
180.0574 3835.1 7
181.0649 72709.5 135
181.1012 11059.1 20
182.0727 139995.5 260
183.0441 118507.1 220
185.0961 60635.4 113
187.0759 3226.7 6
188.0835 8544 15
189.0696 4477.2 8
189.091 8403.2 15
190.0775 4070.5 7
191.0858 6787.8 12
194.0726 10076.5 18
195.0808 10368.5 19
197.0598 31444.4 58
197.0962 11729.2 21
198.0675 535878 999
203.1068 8529.7 15
207.0803 4877.9 9
209.096 3275.4 6
210.0676 14516.6 27
211.0753 4658.7 8
212.0834 5145.3 9
213.091 162337.1 302
214.0625 7963.8 14
216.0784 2713.9 5
224.0838 2453.6 4
225.0917 3949.8 7
227.0704 3000.2 5
254.1176 4670 8
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