ACCESSION: MSBNK-NaToxAq-NA001136
RECORD_TITLE: Galantamine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 0.589 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 235.2166
MS$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$SPLASH: splash10-03dj-0950000000-23869e7ee1eb6b378b16
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0649 C3H8N+ 1 58.0651 -3.7
  91.0541 C7H7+ 1 91.0542 -1.26
  93.0698 C7H9+ 1 93.0699 -0.64
  94.0652 C6H8N+ 1 94.0651 0.91
  105.0698 C8H9+ 1 105.0699 -0.82
  109.0646 C7H9O+ 1 109.0648 -1.55
  121.0647 C8H9O+ 1 121.0648 -1.02
  128.0615 C10H8+ 1 128.0621 -3.92
  132.0805 C9H10N+ 1 132.0808 -2.26
  133.0884 C9H11N+ 1 133.0886 -1.55
  134.0964 C9H12N+ 1 134.0964 -0.39
  135.0804 C9H11O+ 1 135.0804 -0.67
  137.0602 C8H9O2+ 1 137.0597 3.42
  143.0854 C11H11+ 1 143.0855 -1.14
  151.0751 C9H11O2+ 1 151.0754 -1.79
  159.08 C11H11O+ 1 159.0804 -2.56
  161.096 C11H13O+ 1 161.0961 -0.41
  162.0678 C10H10O2+ 1 162.0675 1.46
  163.0754 C10H11O2+ 1 163.0754 0.15
  166.0777 C13H10+ 1 166.0777 0.15
  167.0851 C13H11+ 1 167.0855 -2.5
  169.0647 C12H9O+ 1 169.0648 -0.51
  170.0725 C12H10O+ 1 170.0726 -0.5
  171.0805 C12H11O+ 1 171.0804 0.4
  175.0754 C11H11O2+ 1 175.0754 -0.03
  175.1116 C12H15O+ 1 175.1117 -0.77
  179.0855 C14H11+ 1 179.0855 -0.09
  181.0648 C13H9O+ 1 181.0648 -0.11
  181.1011 C14H13+ 1 181.1012 -0.66
  182.0725 C13H10O+ 1 182.0726 -0.78
  183.0804 C13H11O+ 1 183.0804 -0.1
  185.0959 C13H13O+ 1 185.0961 -0.91
  187.0755 C12H11O2+ 1 187.0754 0.95
  188.0832 C12H12O2+ 1 188.0832 0.22
  189.0908 C12H13O2+ 1 189.091 -1.15
  191.0854 C15H11+ 1 191.0855 -0.6
  194.0725 C14H10O+ 1 194.0726 -0.77
  195.0803 C14H11O+ 1 195.0804 -0.76
  197.0959 C14H13O+ 1 197.0961 -1.06
  198.0673 C13H10O2+ 1 198.0675 -1
  199.0758 C13H11O2+ 1 199.0754 2.3
  203.1064 C13H15O2+ 1 203.1067 -1.5
  207.0802 C15H11O+ 1 207.0804 -1.39
  209.0959 C15H13O+ 1 209.0961 -1.1
  210.0673 C14H10O2+ 1 210.0675 -1.13
  213.0908 C14H13O2+ 1 213.091 -0.84
  224.0831 C15H12O2+ 1 224.0832 -0.53
  225.0907 C15H13O2+ 1 225.091 -1.35
  229.0855 C14H13O3+ 1 229.0859 -1.71
  231.1015 C14H15O3+ 1 231.1016 -0.25
  238.1219 C16H16NO+ 1 238.1226 -3.28
  254.1169 C16H16NO2+ 1 254.1176 -2.68
  255.1244 C16H17NO2+ 1 255.1254 -3.75
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  58.0649 5994.9 7
  91.0541 18668.3 23
  93.0698 15357.7 19
  94.0652 7327.2 9
  105.0698 19626.2 24
  109.0646 22224.1 27
  121.0647 7529.3 9
  128.0615 9046 11
  132.0805 7675.4 9
  133.0884 5764.7 7
  134.0964 13438.4 16
  135.0804 45522 57
  137.0602 3976.4 4
  143.0854 23528.1 29
  151.0751 9090.1 11
  159.08 12414.2 15
  161.096 39621.9 49
  162.0678 11800.7 14
  163.0754 4498.9 5
  166.0777 26735.7 33
  167.0851 16393.2 20
  169.0647 12084.5 15
  170.0725 29093.1 36
  171.0805 20609.8 25
  175.0754 46404.8 58
  175.1116 36486.8 45
  179.0855 36379.3 45
  181.0648 39301.9 49
  181.1011 46218.3 58
  182.0725 143645.4 180
  183.0804 19830.1 24
  185.0959 103010.1 129
  187.0755 5694.4 7
  188.0832 15272.5 19
  189.0908 25916.7 32
  191.0854 19251.2 24
  194.0725 18918.5 23
  195.0803 15059.3 18
  197.0959 42789.9 53
  198.0673 665764.2 835
  199.0758 10569.4 13
  203.1064 47723.4 59
  207.0802 17313.7 21
  209.0959 33854.8 42
  210.0673 19673.2 24
  213.0908 795874.9 999
  224.0831 4883.6 6
  225.0907 33808.9 42
  229.0855 8330.9 10
  231.1015 43895 55
  238.1219 4079.8 5
  254.1169 10799.7 13
  255.1244 7032.7 8
//