MassBank MassBank Search Contents Download

MassBank Record: MSBNK-NaToxAq-NA001768

Galantamine; LC-ESI-ITFT; MS2; CE: 120%; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-NaToxAq-NA001768
RECORD_TITLE: Galantamine; LC-ESI-ITFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-05o0-0900000000-93ba313d840c9e59e0a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0386 C6H5+ 1 77.0386 0.18
  79.0542 C6H7+ 1 79.0542 -0.39
  91.0542 C7H7+ 1 91.0542 -0.03
  103.0543 C8H7+ 1 103.0542 0.72
  104.0621 C8H8+ 1 104.0621 0.65
  105.0699 C8H9+ 1 105.0699 0.3
  115.0543 C9H7+ 1 115.0542 0.48
  116.0622 C9H8+ 1 116.0621 1.47
  117.0701 C9H9+ 1 117.0699 2.11
  127.0541 C10H7+ 1 127.0542 -0.74
  128.0621 C10H8+ 1 128.0621 0.33
  129.0698 C10H9+ 1 129.0699 -0.38
  131.0491 C9H7O+ 1 131.0491 -0.19
  132.0566 C9H8O+ 1 132.057 -2.73
  135.0805 C9H11O+ 1 135.0804 0.4
  141.0699 C11H9+ 1 141.0699 0.28
  142.0779 C11H10+ 1 142.0777 1.13
  144.0571 C10H8O+ 1 144.057 0.76
  145.0648 C10H9O+ 1 145.0648 0.13
  146.0724 C10H10O+ 1 146.0726 -1.21
  147.0445 C9H7O2+ 1 147.0441 2.82
  151.0546 C12H7+ 1 151.0542 2.43
  152.0621 C12H8+ 1 152.0621 0.61
  153.07 C12H9+ 1 153.0699 0.69
  155.0492 C11H7O+ 1 155.0491 0.24
  157.0644 C11H9O+ 1 157.0648 -2.78
  159.0804 C11H11O+ 1 159.0804 -0.06
  165.0699 C13H9+ 1 165.0699 0.1
  166.0784 C13H10+ 1 166.0777 3.95
  168.0571 C12H8O+ 1 168.057 0.76
  169.0649 C12H9O+ 1 169.0648 0.48
  170.0728 C12H10O+ 1 170.0726 0.84
  173.0589 C11H9O2+ 1 173.0597 -4.51
  181.0649 C13H9O+ 1 181.0648 0.49
  182.0728 C13H10O+ 1 182.0726 0.9
  183.0441 C12H7O2+ 1 183.0441 0.1
  197.0598 C13H9O2+ 1 197.0597 0.53
  198.0674 C13H10O2+ 1 198.0675 -0.55
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  77.0386 3090.6 56
  79.0542 2985.2 54
  91.0542 9410.3 171
  103.0543 5404.2 98
  104.0621 1230.1 22
  105.0699 5689.4 103
  115.0543 11583.2 211
  116.0622 1800.7 32
  117.0701 3609.2 65
  127.0541 4135.9 75
  128.0621 11679.9 212
  129.0698 3565.2 64
  131.0491 5502.5 100
  132.0566 1379 25
  135.0805 1553.7 28
  141.0699 28324.5 516
  142.0779 6419.3 116
  144.0571 2939.5 53
  145.0648 8819.1 160
  146.0724 1281.2 23
  147.0445 1576.6 28
  151.0546 1308.9 23
  152.0621 16245.1 296
  153.07 9379.6 170
  155.0492 54823.6 999
  157.0644 1277 23
  159.0804 1698.9 30
  165.0699 10009.8 182
  166.0784 1415.6 25
  168.0571 4673.2 85
  169.0649 30871.3 562
  170.0728 4878.7 88
  173.0589 1689.8 30
  181.0649 27123.7 494
  182.0728 4663 84
  183.0441 31810.2 579
  197.0598 9967.2 181
  198.0674 6810.9 124
//

system version 2.2.6-SNAPSHOT
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo