ACCESSION: MSBNK-NaToxAq-NA001766
RECORD_TITLE: Galantamine; LC-ESI-ITFT; MS2; CE: 110%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110 % (nominal)
AC$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$SPLASH: splash10-053r-0900000000-9bfbb8389dd70048013b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0388 C6H5+ 1 77.0386 2.55
79.0542 C6H7+ 1 79.0542 -0.68
91.0543 C7H7+ 1 91.0542 1.06
94.0413 C6H6O+ 1 94.0413 0.18
103.0544 C8H7+ 1 103.0542 1.31
104.0618 C8H8+ 1 104.0621 -2.5
105.07 C8H9+ 1 105.0699 0.95
115.0543 C9H7+ 1 115.0542 0.75
116.0621 C9H8+ 1 116.0621 0.61
117.0698 C9H9+ 1 117.0699 -0.5
127.0542 C10H7+ 1 127.0542 -0.44
128.0622 C10H8+ 1 128.0621 0.81
129.0699 C10H9+ 1 129.0699 0.21
131.0491 C9H7O+ 1 131.0491 -0.19
132.0569 C9H8O+ 1 132.057 -0.19
132.0803 C9H10N+ 1 132.0808 -3.58
135.0803 C9H11O+ 1 135.0804 -0.96
141.07 C11H9+ 1 141.0699 0.92
142.0778 C11H10+ 1 142.0777 0.7
144.0569 C10H8O+ 1 144.057 -0.62
145.0649 C10H9O+ 1 145.0648 0.66
146.0729 C10H10O+ 1 146.0726 1.82
147.0441 C9H7O2+ 1 147.0441 0.12
152.0622 C12H8+ 1 152.0621 1.11
153.0701 C12H9+ 1 153.0699 1.19
154.0782 C12H10+ 1 154.0777 3.55
155.0493 C11H7O+ 1 155.0491 0.93
158.0721 C11H10O+ 1 158.0726 -3.53
159.0808 C11H11O+ 1 159.0804 2.15
161.0601 C10H9O2+ 1 161.0597 2.36
165.0701 C13H9+ 1 165.0699 1.12
166.0778 C13H10+ 1 166.0777 0.83
168.057 C12H8O+ 1 168.057 0.21
169.065 C12H9O+ 1 169.0648 1.21
170.0728 C12H10O+ 1 170.0726 1.11
178.0782 C14H10+ 1 178.0777 3.03
181.0649 C13H9O+ 1 181.0648 0.75
182.073 C13H10O+ 1 182.0726 1.91
183.0442 C12H7O2+ 1 183.0441 0.6
185.0954 C13H13O+ 1 185.0961 -4
189.0698 C15H9+ 1 189.0699 -0.37
197.0598 C13H9O2+ 1 197.0597 0.22
198.0676 C13H10O2+ 1 198.0675 0.22
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
77.0388 2602.5 56
79.0542 2511.3 54
91.0543 6611.5 143
94.0413 1065.5 23
103.0544 3763.6 81
104.0618 1226.4 26
105.07 7407.5 160
115.0543 7253.6 157
116.0621 2897.5 62
117.0698 3569.7 77
127.0542 2125.7 46
128.0622 10653.5 231
129.0699 5530.6 120
131.0491 5144.2 111
132.0569 1842.1 39
132.0803 1087.3 23
135.0803 2909.3 63
141.07 21113.9 458
142.0778 9049 196
144.0569 2275.6 49
145.0649 8768 190
146.0729 2356.1 51
147.0441 1270.9 27
152.0622 14849.7 322
153.0701 9052.5 196
154.0782 1883.4 40
155.0493 45984.3 997
158.0721 1183.4 25
159.0808 2193.1 47
161.0601 1120.3 24
165.0701 8588.8 186
166.0778 3356.4 72
168.057 4110.5 89
169.065 33299.6 722
170.0728 8173.6 177
178.0782 2049.5 44
181.0649 28167.4 611
182.073 8957.2 194
183.0442 46040.6 999
185.0954 1332.1 28
189.0698 1323.7 28
197.0598 10442.7 226
198.0676 19124.8 414
//
