ACCESSION: MSBNK-NaToxAq-NA001895
RECORD_TITLE: Galantamine; LC-ESI-ITFT; MS2; CE: 125%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 125 % (nominal)
AC$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 0.643 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 288.1592
MS$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$SPLASH: splash10-0apl-0900000000-f5c39f38f3b2d42a51ae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0386 C6H5+ 1 77.0386 0.63
79.0544 C6H7+ 1 79.0542 1.85
91.0543 C7H7+ 1 91.0542 0.68
94.0416 C6H6O+ 1 94.0413 2.64
102.0465 C8H6+ 1 102.0464 0.8
103.0544 C8H7+ 1 103.0542 1.61
105.07 C8H9+ 1 105.0699 1.09
115.0544 C9H7+ 1 115.0542 1.25
116.062 C9H8+ 1 116.0621 -0.35
117.07 C9H9+ 1 117.0699 0.95
127.0542 C10H7+ 1 127.0542 0.16
128.0622 C10H8+ 1 128.0621 0.98
129.0699 C10H9+ 1 129.0699 0.25
131.0494 C9H7O+ 1 131.0491 1.68
132.0569 C9H8O+ 1 132.057 -0.42
139.0542 C11H7+ 1 139.0542 -0.1
141.07 C11H9+ 1 141.0699 0.74
142.0779 C11H10+ 1 142.0777 1.69
144.0571 C10H8O+ 1 144.057 0.65
145.065 C10H9O+ 1 145.0648 1.49
152.0623 C12H8+ 1 152.0621 1.53
153.07 C12H9+ 1 153.0699 0.92
154.0775 C12H10+ 1 154.0777 -1.26
155.0493 C11H7O+ 1 155.0491 0.96
161.0596 C10H9O2+ 1 161.0597 -0.89
165.0702 C13H9+ 1 165.0699 1.81
168.0571 C12H8O+ 1 168.057 0.93
169.065 C12H9O+ 1 169.0648 1.11
170.0728 C12H10O+ 1 170.0726 1.11
171.0444 C11H7O2+ 1 171.0441 2.23
178.0784 C14H10+ 1 178.0777 4.01
181.0649 C13H9O+ 1 181.0648 0.62
182.0725 C13H10O+ 1 182.0726 -0.73
183.0442 C12H7O2+ 1 183.0441 0.82
197.0599 C13H9O2+ 1 197.0597 0.8
198.0676 C13H10O2+ 1 198.0675 0.33
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
77.0386 4461.4 73
79.0544 3325.4 54
91.0543 8424.7 138
94.0416 1323.8 21
102.0465 1829.1 30
103.0544 5655.5 92
105.07 3404.4 55
115.0544 16278.9 267
116.062 3225.5 53
117.07 3158.8 51
127.0542 7669.1 126
128.0622 12395.7 203
129.0699 3509.9 57
131.0494 4883.4 80
132.0569 1396.2 22
139.0542 2074.5 34
141.07 33928.9 557
142.0779 4584.4 75
144.0571 2637.4 43
145.065 10323 169
152.0623 15946.1 262
153.07 8451.1 138
154.0775 1192 19
155.0493 60752.4 999
161.0596 1258.9 20
165.0702 13998.6 230
168.0571 4146.3 68
169.065 29714.5 488
170.0728 4199.6 69
171.0444 1635.5 26
178.0784 1086.4 17
181.0649 28298.9 465
182.0725 3087 50
183.0442 25897.7 425
197.0599 9015.2 148
198.0676 3281 53
//
