ACCESSION: MSBNK-NaToxAq-NA001648
RECORD_TITLE: Galantamine; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95 % (nominal)
AC$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$SPLASH: splash10-001j-0900000000-ef91ec25d0aef5525dd5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0386 C6H5+ 1 77.0386 0.73
79.0543 C6H7+ 1 79.0542 0.73
81.0335 C5H5O+ 1 81.0335 -0.03
81.0698 C6H9+ 1 81.0699 -0.7
91.0542 C7H7+ 1 91.0542 0.15
93.07 C7H9+ 1 93.0699 1.28
94.0649 C6H8N+ 1 94.0651 -2.22
103.0542 C8H7+ 1 103.0542 -0.34
105.0699 C8H9+ 1 105.0699 -0.03
107.0492 C7H7O+ 1 107.0491 0.35
109.0647 C7H9O+ 1 109.0648 -0.49
115.0542 C9H7+ 1 115.0542 0.09
121.0649 C8H9O+ 1 121.0648 0.71
123.0803 C8H11O+ 1 123.0804 -0.79
128.0621 C10H8+ 1 128.0621 0
129.0699 C10H9+ 1 129.0699 0.12
131.0491 C9H7O+ 1 131.0491 0.06
131.0856 C10H11+ 1 131.0855 0.57
132.057 C9H8O+ 1 132.057 0.17
132.0808 C9H10N+ 1 132.0808 -0.1
133.0655 C9H9O+ 1 133.0648 4.99
134.0965 C9H12N+ 1 134.0964 0.25
135.0806 C9H11O+ 1 135.0804 0.97
137.0603 C8H9O2+ 1 137.0597 4.24
141.0699 C11H9+ 1 141.0699 0.05
142.0776 C11H10+ 1 142.0777 -0.39
143.085 C11H11+ 1 143.0855 -3.48
144.0571 C10H8O+ 1 144.057 0.95
145.0648 C10H9O+ 1 145.0648 0.21
146.0724 C10H10O+ 1 146.0726 -1.35
147.044 C9H7O2+ 1 147.0441 -0.13
148.0518 C9H8O2+ 1 148.0519 -0.23
150.0914 C9H12NO+ 1 150.0913 0.32
151.0757 C9H11O2+ 1 151.0754 2.57
152.0621 C12H8+ 1 152.0621 0.41
153.0699 C12H9+ 1 153.0699 -0.11
154.0772 C12H10+ 1 154.0777 -3.39
155.0492 C11H7O+ 1 155.0491 0.12
155.0853 C12H11+ 1 155.0855 -1.22
157.0649 C11H9O+ 1 157.0648 0.4
158.0725 C11H10O+ 1 158.0726 -0.77
159.0803 C11H11O+ 1 159.0804 -0.86
160.0518 C10H8O2+ 1 160.0519 -0.7
160.0882 C11H12O+ 1 160.0883 -0.37
161.0595 C10H9O2+ 1 161.0597 -1.35
161.096 C11H13O+ 1 161.0961 -0.46
162.0677 C10H10O2+ 1 162.0675 0.92
165.07 C13H9+ 1 165.0699 0.49
166.0777 C13H10+ 1 166.0777 -0.25
167.0851 C13H11+ 1 167.0855 -2.63
168.0571 C12H8O+ 1 168.057 0.62
169.0649 C12H9O+ 1 169.0648 0.44
170.0726 C12H10O+ 1 170.0726 -0.37
173.0599 C11H9O2+ 1 173.0597 0.84
174.0677 C11H10O2+ 1 174.0675 0.93
175.0754 C11H11O2+ 1 175.0754 0.4
175.1123 C12H15O+ 1 175.1117 3.05
178.0777 C14H10+ 1 178.0777 0.11
179.0856 C14H11+ 1 179.0855 0.45
180.0571 C13H8O+ 1 180.057 0.75
181.0648 C13H9O+ 1 181.0648 0.23
182.0727 C13H10O+ 1 182.0726 0.23
183.044 C12H7O2+ 1 183.0441 -0.06
185.0962 C13H13O+ 1 185.0961 0.46
188.0827 C12H12O2+ 1 188.0832 -2.36
189.0909 C12H13O2+ 1 189.091 -0.82
190.0785 C15H10+ 1 190.0777 4.14
191.0859 C15H11+ 1 191.0855 1.87
194.0728 C14H10O+ 1 194.0726 1
195.0804 C14H11O+ 1 195.0804 -0.26
197.0596 C13H9O2+ 1 197.0597 -0.31
198.0675 C13H10O2+ 1 198.0675 -0.09
201.0548 C12H9O3+ 1 201.0546 0.77
207.0812 C15H11O+ 1 207.0804 3.49
210.0676 C14H10O2+ 1 210.0675 0.55
212.0841 C14H12O2+ 1 212.0832 4.34
213.0909 C14H13O2+ 1 213.091 -0.56
214.0624 C13H10O3+ 1 214.0624 -0.31
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
77.0386 9893.8 42
79.0543 8739.3 37
81.0335 4673.7 19
81.0698 2415.2 10
91.0542 23362.8 99
93.07 2083.2 8
94.0649 1648.3 7
103.0542 8430.4 35
105.0699 33928.5 144
107.0492 4580.8 19
109.0647 3943.2 16
115.0542 15187.3 64
121.0649 7591.2 32
123.0803 2696.6 11
128.0621 34852.3 148
129.0699 18228.8 77
131.0491 10381.6 44
131.0856 4696.9 19
132.057 7045.3 29
132.0808 5417.2 23
133.0655 2968.1 12
134.0965 3687.5 15
135.0806 23178.6 98
137.0603 1156.7 4
141.0699 37089.2 157
142.0776 38027.4 161
143.085 7451 31
144.0571 9607.3 40
145.0648 21519.4 91
146.0724 14451.7 61
147.044 3337.5 14
148.0518 3697.1 15
150.0914 1529 6
151.0757 3186.2 13
152.0621 33594.3 142
153.0699 39605.1 168
154.0772 12921 54
155.0492 73801.3 314
155.0853 10573.2 44
157.0649 9132.8 38
158.0725 8009.4 34
159.0803 12345.1 52
160.0518 4752.2 20
160.0882 10931 46
161.0595 5453.8 23
161.096 6224.8 26
162.0677 2993.1 12
165.07 38915.4 165
166.0777 21833.6 92
167.0851 5669.9 24
168.0571 15853 67
169.0649 99418.8 423
170.0726 66998 285
173.0599 5044.1 21
174.0677 4136.4 17
175.0754 14188.1 60
175.1123 2721.7 11
178.0777 14195.9 60
179.0856 15011.5 63
180.0571 5261.9 22
181.0648 103209 439
182.0727 91943 391
183.044 200649.2 853
185.0962 18787.1 79
188.0827 4428.2 18
189.0909 1674.9 7
190.0785 2387.9 10
191.0859 3317.9 14
194.0728 5776.7 24
195.0804 5224.5 22
197.0596 50798 216
198.0675 234737.9 999
201.0548 4141.8 17
207.0812 2073.4 8
210.0676 6216 26
212.0841 1774 7
213.0909 20469.4 87
214.0624 3717 15
//
