ACCESSION: MSBNK-NaToxAq-NA001764
RECORD_TITLE: Galantamine; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100 % (nominal)
AC$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 0.657 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 288.159
MS$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$SPLASH: splash10-001j-0900000000-e88c641ba4f99802f62d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0386 C6H5+ 1 77.0386 0.18
79.0542 C6H7+ 1 79.0542 0.28
91.0542 C7H7+ 1 91.0542 -0.37
94.0412 C6H6O+ 1 94.0413 -0.79
94.0649 C6H8N+ 1 94.0651 -2.55
103.0542 C8H7+ 1 103.0542 -0.09
104.0619 C8H8+ 1 104.0621 -1.33
105.0698 C8H9+ 1 105.0699 -0.42
109.0649 C7H9O+ 1 109.0648 0.94
115.0542 C9H7+ 1 115.0542 0.02
116.0621 C9H8+ 1 116.0621 0.02
117.0699 C9H9+ 1 117.0699 0.03
127.0539 C10H7+ 1 127.0542 -2.72
128.0621 C10H8+ 1 128.0621 0.21
129.0698 C10H9+ 1 129.0699 -0.27
131.0492 C9H7O+ 1 131.0491 0.39
132.057 C9H8O+ 1 132.057 0.5
132.0807 C9H10N+ 1 132.0808 -0.35
135.0804 C9H11O+ 1 135.0804 -0.28
141.0698 C11H9+ 1 141.0699 -0.27
142.0777 C11H10+ 1 142.0777 -0.16
144.0571 C10H8O+ 1 144.057 0.65
145.0648 C10H9O+ 1 145.0648 -0.08
146.0726 C10H10O+ 1 146.0726 -0.27
147.044 C9H7O2+ 1 147.0441 -0.4
151.0543 C12H7+ 1 151.0542 0.21
152.062 C12H8+ 1 152.0621 -0.1
153.0698 C12H9+ 1 153.0699 -0.3
154.0774 C12H10+ 1 154.0777 -1.69
155.0491 C11H7O+ 1 155.0491 0.04
157.0645 C11H9O+ 1 157.0648 -1.61
158.0727 C11H10O+ 1 158.0726 0.33
159.0804 C11H11O+ 1 159.0804 -0.44
161.0596 C10H9O2+ 1 161.0597 -0.77
165.0699 C13H9+ 1 165.0699 0.29
166.0777 C13H10+ 1 166.0777 -0.18
167.0853 C13H11+ 1 167.0855 -1.29
168.0571 C12H8O+ 1 168.057 0.67
169.0648 C12H9O+ 1 169.0648 0.12
170.0725 C12H10O+ 1 170.0726 -0.42
171.0799 C12H11O+ 1 171.0804 -3.44
173.0598 C11H9O2+ 1 173.0597 0.26
175.0755 C11H11O2+ 1 175.0754 0.94
178.0776 C14H10+ 1 178.0777 -0.74
179.0856 C14H11+ 1 179.0855 0.46
181.0648 C13H9O+ 1 181.0648 -0.1
182.0726 C13H10O+ 1 182.0726 -0.1
183.044 C12H7O2+ 1 183.0441 -0.31
185.096 C13H13O+ 1 185.0961 -0.45
189.07 C15H9+ 1 189.0699 0.68
197.0596 C13H9O2+ 1 197.0597 -0.63
198.0674 C13H10O2+ 1 198.0675 -0.48
207.081 C15H11O+ 1 207.0804 2.74
210.0672 C14H10O2+ 1 210.0675 -1.35
213.0911 C14H13O2+ 1 213.091 0.65
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
77.0386 8514.1 45
79.0542 6732.5 35
91.0542 21290.8 113
94.0412 2205.2 11
94.0649 1723 9
103.0542 10305.7 54
104.0619 1924.7 10
105.0698 27258.4 145
109.0649 2978.5 15
115.0542 16345.6 87
116.0621 3764.6 20
117.0699 9172.4 48
127.0539 2065.3 11
128.0621 32143.5 171
129.0698 16645.6 88
131.0492 11364.4 60
132.057 7029.2 37
132.0807 2447.3 13
135.0804 18135.5 96
141.0698 44696 238
142.0777 33355.9 177
144.0571 7555.8 40
145.0648 24343.9 129
146.0726 10770.6 57
147.044 4681.3 24
151.0543 1957.8 10
152.062 30942.7 165
153.0698 34623.7 184
154.0774 10516.9 56
155.0491 89129 475
157.0645 6394 34
158.0727 5914.1 31
159.0804 8848.2 47
161.0596 4382.4 23
165.0699 34270.7 182
166.0777 15954.2 85
167.0853 3795.7 20
168.0571 13900.6 74
169.0648 96985.5 517
170.0725 50638.8 270
171.0799 4658.1 24
173.0598 5207.1 27
175.0755 8188.6 43
178.0776 9502.6 50
179.0856 7393.5 39
181.0648 95377.4 508
182.0726 58717.9 313
183.044 187265 999
185.096 9929.8 52
189.07 3193.7 17
197.0596 46452.4 247
198.0674 143192.1 763
207.081 1298 6
210.0672 3881.4 20
213.0911 8384.7 44
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