ACCESSION: MSBNK-NaToxAq-NA001513
RECORD_TITLE: Galantamine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-001j-0900000000-db813e6cd0c63f978528
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.065 C3H8N+ 1 58.0651 -2.07
77.0386 C6H5+ 1 77.0386 0.26
79.0542 C6H7+ 1 79.0542 0.1
81.0335 C5H5O+ 1 81.0335 -0.25
81.0698 C6H9+ 1 81.0699 -1.21
91.0542 C7H7+ 1 91.0542 -0.48
93.0699 C7H9+ 1 93.0699 0.16
94.0412 C6H6O+ 1 94.0413 -0.81
94.0652 C6H8N+ 1 94.0651 0.58
103.0541 C8H7+ 1 103.0542 -0.95
105.0699 C8H9+ 1 105.0699 -0.18
107.0493 C7H7O+ 1 107.0491 1.7
108.0572 C7H8O+ 1 108.057 1.84
109.0648 C7H9O+ 1 109.0648 -0.2
115.0542 C9H7+ 1 115.0542 -0.02
117.0699 C9H9+ 1 117.0699 -0.14
119.0858 C9H11+ 1 119.0855 2.57
121.0648 C8H9O+ 1 121.0648 -0.09
122.0723 C8H10O+ 1 122.0726 -2.4
123.0807 C8H11O+ 1 123.0804 2.15
128.0621 C10H8+ 1 128.0621 0.41
129.0699 C10H9+ 1 129.0699 0.29
131.0491 C9H7O+ 1 131.0491 -0.25
131.0854 C10H11+ 1 131.0855 -1.25
132.0809 C9H10N+ 1 132.0808 0.63
133.0649 C9H9O+ 1 133.0648 0.67
134.0968 C9H12N+ 1 134.0964 2.69
135.0805 C9H11O+ 1 135.0804 0.11
136.052 C8H8O2+ 1 136.0519 0.52
141.0699 C11H9+ 1 141.0699 -0.19
142.0777 C11H10+ 1 142.0777 -0.18
143.0855 C11H11+ 1 143.0855 -0.49
144.057 C10H8O+ 1 144.057 0.56
145.0648 C10H9O+ 1 145.0648 0.16
146.0726 C10H10O+ 1 146.0726 -0.43
147.0798 C10H11O+ 1 147.0804 -4.13
148.0519 C9H8O2+ 1 148.0519 -0.2
151.0756 C9H11O2+ 1 151.0754 1.74
152.0621 C12H8+ 1 152.0621 0.48
153.0699 C12H9+ 1 153.0699 0.47
154.0775 C12H10+ 1 154.0777 -1.61
155.0492 C11H7O+ 1 155.0491 0.32
155.0853 C12H11+ 1 155.0855 -1.61
157.0648 C11H9O+ 1 157.0648 -0.26
158.0725 C11H10O+ 1 158.0726 -0.72
159.0804 C11H11O+ 1 159.0804 -0.12
160.0523 C10H8O2+ 1 160.0519 2.91
160.0882 C11H12O+ 1 160.0883 -0.38
161.0597 C10H9O2+ 1 161.0597 -0.12
161.0961 C11H13O+ 1 161.0961 0.12
162.068 C10H10O2+ 1 162.0675 3
165.07 C13H9+ 1 165.0699 0.78
166.0776 C13H10+ 1 166.0777 -0.34
167.0857 C13H11+ 1 167.0855 0.74
168.0569 C12H8O+ 1 168.057 -0.4
169.0649 C12H9O+ 1 169.0648 0.77
170.0727 C12H10O+ 1 170.0726 0.22
172.088 C12H12O+ 1 172.0883 -1.73
173.0599 C11H9O2+ 1 173.0597 1.07
174.0677 C11H10O2+ 1 174.0675 1.07
175.0754 C11H11O2+ 1 175.0754 0.37
175.1125 C12H15O+ 1 175.1117 4.5
178.0779 C14H10+ 1 178.0777 0.94
179.0854 C14H11+ 1 179.0855 -0.78
180.0569 C13H8O+ 1 180.057 -0.31
181.0648 C13H9O+ 1 181.0648 0.28
182.0727 C13H10O+ 1 182.0726 0.35
183.0441 C12H7O2+ 1 183.0441 0.14
185.0961 C13H13O+ 1 185.0961 0.24
187.0751 C12H11O2+ 1 187.0754 -1.45
188.0835 C12H12O2+ 1 188.0832 1.79
189.0699 C15H9+ 1 189.0699 -0.1
189.0915 C12H13O2+ 1 189.091 2.5
190.0775 C15H10+ 1 190.0777 -1.32
194.0727 C14H10O+ 1 194.0726 0.37
195.0805 C14H11O+ 1 195.0804 0.2
197.0597 C13H9O2+ 1 197.0597 0
197.0965 C14H13O+ 1 197.0961 1.97
198.0675 C13H10O2+ 1 198.0675 -0.09
203.1071 C13H15O2+ 1 203.1067 2.35
207.0798 C15H11O+ 1 207.0804 -3.23
210.0672 C14H10O2+ 1 210.0675 -1.41
211.0756 C14H11O2+ 1 211.0754 1.19
213.0911 C14H13O2+ 1 213.091 0.38
214.0622 C13H10O3+ 1 214.0624 -1.37
225.0909 C15H13O2+ 1 225.091 -0.46
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
58.065 1507.5 7
77.0386 4957.3 24
79.0542 3850.1 18
81.0335 2881.3 13
81.0698 1390.1 6
91.0542 15273.5 73
93.0699 2608.3 12
94.0412 1882.2 9
94.0652 1847.9 8
103.0541 4853 23
105.0699 21789.6 105
107.0493 3497.7 16
108.0572 1550.4 7
109.0648 3335.1 16
115.0542 6807.6 32
117.0699 5357.9 25
119.0858 1227.1 5
121.0648 5941.2 28
122.0723 1429.3 6
123.0807 1945.2 9
128.0621 19496.1 94
129.0699 10930.6 52
131.0491 4803.3 23
131.0854 2552.4 12
132.0809 2141.3 10
133.0649 1961.1 9
134.0968 2688.6 13
135.0805 18842.2 91
136.052 1215.7 5
141.0699 18711.7 90
142.0777 22490.6 108
143.0855 6597.4 31
144.057 5515.4 26
145.0648 12503.6 60
146.0726 9332.4 45
147.0798 1327.6 6
148.0519 2937 14
151.0756 1657 8
152.0621 17483.5 84
153.0699 23428.6 113
154.0775 6477.7 31
155.0492 27034.5 130
155.0853 6661.9 32
157.0648 3932.9 19
158.0725 5046.3 24
159.0804 7729 37
160.0523 1650.5 7
160.0882 9367.3 45
161.0597 4452 21
161.0961 4241.3 20
162.068 2924.5 14
165.07 21655.9 104
166.0776 15364.8 74
167.0857 5340.6 25
168.0569 8704.5 42
169.0649 52594.3 254
170.0727 43126.4 208
172.088 1265.6 6
173.0599 3520.3 17
174.0677 2434.4 11
175.0754 10729.8 51
175.1125 2582.8 12
178.0779 4940.2 23
179.0854 8363.8 40
180.0569 2411.7 11
181.0648 56046.5 271
182.0727 62672.1 303
183.0441 118401.6 573
185.0961 18222.6 88
187.0751 2106.3 10
188.0835 4656.4 22
189.0699 2479.3 12
189.0915 1378.3 6
190.0775 2920.8 14
194.0727 4532.9 21
195.0805 4262.8 20
197.0597 25928.7 125
197.0965 2642.8 12
198.0675 206259.8 999
203.1071 1611.4 7
207.0798 1512.7 7
210.0672 4751.9 23
211.0756 2539.9 12
213.0911 25606.1 124
214.0622 2057.5 9
225.0909 1216.4 5
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