ACCESSION: MSBNK-NaToxAq-NA001893
RECORD_TITLE: Galantamine; LC-ESI-ITFT; MS2; CE: 115%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 115 % (nominal)
AC$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$SPLASH: splash10-05o0-0900000000-8740afe18516b82c3cdc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0386 C6H5+ 1 77.0386 0.83
  79.0542 C6H7+ 1 79.0542 -0.08
  91.0542 C7H7+ 1 91.0542 -0.24
  94.0412 C6H6O+ 1 94.0413 -1.33
  102.0463 C8H6+ 1 102.0464 -0.62
  103.0542 C8H7+ 1 103.0542 -0.24
  105.0698 C8H9+ 1 105.0699 -0.5
  115.0542 C9H7+ 1 115.0542 -0.54
  116.0622 C9H8+ 1 116.0621 1.23
  117.0699 C9H9+ 1 117.0699 0.04
  119.0494 C8H7O+ 1 119.0491 1.95
  127.0543 C10H7+ 1 127.0542 0.34
  128.0621 C10H8+ 1 128.0621 0.02
  129.0698 C10H9+ 1 129.0699 -0.46
  131.0491 C9H7O+ 1 131.0491 -0.53
  132.0571 C9H8O+ 1 132.057 0.73
  135.0803 C9H11O+ 1 135.0804 -0.88
  139.0541 C11H7+ 1 139.0542 -1.2
  141.0698 C11H9+ 1 141.0699 -0.45
  142.0777 C11H10+ 1 142.0777 0.29
  144.0569 C10H8O+ 1 144.057 -0.62
  145.0648 C10H9O+ 1 145.0648 0.12
  146.0725 C10H10O+ 1 146.0726 -0.82
  147.0445 C9H7O2+ 1 147.0441 3.18
  152.0621 C12H8+ 1 152.0621 0.03
  153.0699 C12H9+ 1 153.0699 0.02
  155.0491 C11H7O+ 1 155.0491 -0.12
  157.0643 C11H9O+ 1 157.0648 -3.03
  159.0801 C11H11O+ 1 159.0804 -2.21
  160.0518 C10H8O2+ 1 160.0519 -0.52
  161.0594 C10H9O2+ 1 161.0597 -1.64
  165.0699 C13H9+ 1 165.0699 0.14
  166.0779 C13H10+ 1 166.0777 0.97
  168.0569 C12H8O+ 1 168.057 -0.43
  169.0648 C12H9O+ 1 169.0648 0.12
  170.0727 C12H10O+ 1 170.0726 0.75
  171.044 C11H7O2+ 1 171.0441 -0.27
  173.0593 C11H9O2+ 1 173.0597 -2.19
  178.0774 C14H10+ 1 178.0777 -1.81
  181.0648 C13H9O+ 1 181.0648 -0.06
  182.0727 C13H10O+ 1 182.0726 0.53
  183.044 C12H7O2+ 1 183.0441 -0.18
  184.0513 C12H8O2+ 1 184.0519 -3.42
  189.0701 C15H9+ 1 189.0699 1.08
  197.0597 C13H9O2+ 1 197.0597 -0.28
  198.0674 C13H10O2+ 1 198.0675 -0.59
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  77.0386 6191.2 59
  79.0542 5949.9 56
  91.0542 17207.3 164
  94.0412 2383.7 22
  102.0463 1946.9 18
  103.0542 11493.2 109
  105.0698 12780.8 122
  115.0542 17057.2 163
  116.0622 3754.5 35
  117.0699 8192 78
  119.0494 1922 18
  127.0543 5630.1 53
  128.0621 20124.4 192
  129.0698 8306.5 79
  131.0491 10176 97
  132.0571 3075.8 29
  135.0803 5948.4 56
  139.0541 2618.5 25
  141.0698 53974.5 516
  142.0777 17970.5 171
  144.0569 5468.7 52
  145.0648 17037.6 162
  146.0725 3172 30
  147.0445 3543.1 33
  152.0621 30725 293
  153.0699 20205.5 193
  155.0491 104447.8 999
  157.0643 2771.5 26
  159.0801 3736.4 35
  160.0518 2357.3 22
  161.0594 1794 17
  165.0699 24339.8 232
  166.0779 4521 43
  168.0569 9515.5 91
  169.0648 63403.1 606
  170.0727 12670.8 121
  171.044 2426.8 23
  173.0593 2567.8 24
  178.0774 4460 42
  181.0648 59060.8 564
  182.0727 13064.3 124
  183.044 87078.9 832
  184.0513 2231.5 21
  189.0701 2307.9 22
  197.0597 21670.5 207
  198.0674 21928.6 209
//