ACCESSION: MSBNK-NaToxAq-NA001384
RECORD_TITLE: Galantamine; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-01ot-0930000000-2744508161e46b7dbaa7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0541 C7H7+ 1 91.0542 -1.07
93.0697 C7H9+ 1 93.0699 -1.4
94.0652 C6H8N+ 1 94.0651 0.83
105.0698 C8H9+ 1 105.0699 -0.84
109.0647 C7H9O+ 1 109.0648 -0.62
121.065 C8H9O+ 1 121.0648 1.74
128.062 C10H8+ 1 128.0621 -0.18
129.0698 C10H9+ 1 129.0699 -0.78
132.0804 C9H10N+ 1 132.0808 -2.84
133.0648 C9H9O+ 1 133.0648 0.21
134.0962 C9H12N+ 1 134.0964 -1.98
135.0803 C9H11O+ 1 135.0804 -0.68
141.0696 C11H9+ 1 141.0699 -2.13
142.0774 C11H10+ 1 142.0777 -2.01
143.0855 C11H11+ 1 143.0855 0.15
145.0651 C10H9O+ 1 145.0648 1.84
151.0754 C9H11O2+ 1 151.0754 0.52
152.0617 C12H8+ 1 152.0621 -2.02
153.0698 C12H9+ 1 153.0699 -0.82
155.0493 C11H7O+ 1 155.0491 0.91
155.085 C12H11+ 1 155.0855 -3.08
159.0804 C11H11O+ 1 159.0804 -0.22
160.0879 C11H12O+ 1 160.0883 -2.38
161.0589 C10H9O2+ 1 161.0597 -4.85
161.0961 C11H13O+ 1 161.0961 -0.07
162.0675 C10H10O2+ 1 162.0675 -0.29
165.0698 C13H9+ 1 165.0699 -0.51
166.0778 C13H10+ 1 166.0777 0.67
167.0854 C13H11+ 1 167.0855 -0.54
168.0566 C12H8O+ 1 168.057 -2.4
169.0642 C12H9O+ 1 169.0648 -3.47
169.1009 C13H13+ 1 169.1012 -1.36
170.0726 C12H10O+ 1 170.0726 0.13
171.0805 C12H11O+ 1 171.0804 0.13
175.0754 C11H11O2+ 1 175.0754 0.11
175.1117 C12H15O+ 1 175.1117 -0.29
179.0857 C14H11+ 1 179.0855 0.93
181.0647 C13H9O+ 1 181.0648 -0.4
181.1011 C14H13+ 1 181.1012 -0.28
182.0725 C13H10O+ 1 182.0726 -0.49
183.044 C12H7O2+ 1 183.0441 -0.45
183.0802 C13H11O+ 1 183.0804 -1.33
185.096 C13H13O+ 1 185.0961 -0.67
187.0754 C12H11O2+ 1 187.0754 0.18
188.0836 C12H12O2+ 1 188.0832 2.12
189.091 C12H13O2+ 1 189.091 0.08
191.0855 C15H11+ 1 191.0855 -0.04
194.0723 C14H10O+ 1 194.0726 -1.6
195.0807 C14H11O+ 1 195.0804 1.3
197.0597 C13H9O2+ 1 197.0597 0
197.0962 C14H13O+ 1 197.0961 0.73
198.0674 C13H10O2+ 1 198.0675 -0.7
199.0755 C13H11O2+ 1 199.0754 0.82
203.1066 C13H15O2+ 1 203.1067 -0.21
207.0805 C15H11O+ 1 207.0804 0.38
209.0962 C15H13O+ 1 209.0961 0.29
210.0675 C14H10O2+ 1 210.0675 -0.11
211.0745 C14H11O2+ 1 211.0754 -3.87
212.0832 C14H12O2+ 1 212.0832 0.24
213.0909 C14H13O2+ 1 213.091 -0.63
214.0618 C13H10O3+ 1 214.0624 -3.23
216.0786 C13H12O3+ 1 216.0781 2.16
225.0905 C15H13O2+ 1 225.091 -2.36
227.07 C14H11O3+ 1 227.0703 -1.37
231.1012 C14H15O3+ 1 231.1016 -1.81
254.1167 C16H16NO2+ 1 254.1176 -3.39
255.125 C16H17NO2+ 1 255.1254 -1.46
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
91.0541 4542.3 28
93.0697 3478.5 21
94.0652 1613.3 9
105.0698 5568.4 34
109.0647 3251.7 20
121.065 1488.3 9
128.062 2868.8 17
129.0698 3006.9 18
132.0804 1619 10
133.0648 1429.9 8
134.0962 1492 9
135.0803 9531.1 58
141.0696 1720.7 10
142.0774 2935.1 18
143.0855 5635.8 34
145.0651 1924.9 11
151.0754 1600.8 9
152.0617 2140.7 13
153.0698 5026.5 31
155.0493 1445.6 8
155.085 2039.4 12
159.0804 3043 18
160.0879 2591.6 16
161.0589 1653.6 10
161.0961 7729.6 47
162.0675 2770 17
165.0698 2939.4 18
166.0778 6682.7 41
167.0854 2950 18
168.0566 1144 7
169.0642 3908.9 24
169.1009 1673.5 10
170.0726 12791.6 79
171.0805 4426.8 27
175.0754 8337 51
175.1117 6095.2 37
179.0857 5862.5 36
181.0647 10958.3 67
181.1011 7750.3 47
182.0725 31946 197
183.044 10732.1 66
183.0802 2925.6 18
185.096 19796.7 122
187.0754 2168.3 13
188.0836 2907.2 17
189.091 4417.1 27
191.0855 3759.5 23
194.0723 3047.2 18
195.0807 2076.6 12
197.0597 5221.2 32
197.0962 5531.6 34
198.0674 161731.4 999
199.0755 2426.9 14
203.1066 5804.3 35
207.0805 1356.9 8
209.0962 3748.7 23
210.0675 4271.1 26
211.0745 1256.7 7
212.0832 2448.7 15
213.0909 114968 710
214.0618 2453.2 15
216.0786 1349.7 8
225.0905 3547.2 21
227.07 1224.6 7
231.1012 2661 16
254.1167 1783.2 11
255.125 1293 7
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