ACCESSION: MSBNK-NaToxAq-NA001256
RECORD_TITLE: Galantamine; LC-ESI-ITFT; MS2; CE: 55%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 % (nominal)
AC$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$SPLASH: splash10-03di-0590000000-968551fdd615fd721cb2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.065 C3H8N+ 1 58.0651 -1.83
  91.0542 C7H7+ 1 91.0542 -0.56
  93.07 C7H9+ 1 93.0699 1.35
  105.0699 C8H9+ 1 105.0699 -0.11
  109.0649 C7H9O+ 1 109.0648 0.68
  128.0621 C10H8+ 1 128.0621 0.01
  132.0805 C9H10N+ 1 132.0808 -1.79
  133.0886 C9H11N+ 1 133.0886 -0.05
  134.0966 C9H12N+ 1 134.0964 1.12
  135.0806 C9H11O+ 1 135.0804 0.83
  137.0598 C8H9O2+ 1 137.0597 0.79
  143.0858 C11H11+ 1 143.0855 2.01
  151.0755 C9H11O2+ 1 151.0754 0.77
  151.0992 C9H13NO+ 1 151.0992 0.03
  159.0806 C11H11O+ 1 159.0804 1.15
  161.0962 C11H13O+ 1 161.0961 0.53
  162.0681 C10H10O2+ 1 162.0675 3.71
  163.0759 C10H11O2+ 1 163.0754 3.15
  166.0777 C13H10+ 1 166.0777 -0.05
  167.0853 C13H11+ 1 167.0855 -1.42
  170.0734 C12H10O+ 1 170.0726 4.76
  171.0807 C12H11O+ 1 171.0804 1.79
  175.0756 C11H11O2+ 1 175.0754 1.4
  175.1117 C12H15O+ 1 175.1117 0.05
  179.0855 C14H11+ 1 179.0855 0.1
  181.0645 C13H9O+ 1 181.0648 -1.54
  181.1013 C14H13+ 1 181.1012 0.6
  182.0727 C13H10O+ 1 182.0726 0.22
  183.0807 C13H11O+ 1 183.0804 1.31
  185.0963 C13H13O+ 1 185.0961 0.96
  187.076 C12H11O2+ 1 187.0754 3.45
  188.0832 C12H12O2+ 1 188.0832 -0.14
  189.0912 C12H13O2+ 1 189.091 1.07
  191.0859 C15H11+ 1 191.0855 2.07
  194.0727 C14H10O+ 1 194.0726 0.19
  195.0801 C14H11O+ 1 195.0804 -1.53
  197.0963 C14H13O+ 1 197.0961 0.96
  198.0676 C13H10O2+ 1 198.0675 0.39
  199.0755 C13H11O2+ 1 199.0754 0.85
  203.1068 C13H15O2+ 1 203.1067 0.67
  207.0807 C15H11O+ 1 207.0804 1.02
  209.0962 C15H13O+ 1 209.0961 0.41
  210.068 C14H10O2+ 1 210.0675 2.34
  213.0911 C14H13O2+ 1 213.091 0.42
  224.0837 C15H12O2+ 1 224.0832 2.42
  225.091 C15H13O2+ 1 225.091 0.17
  227.1076 C15H15O2+ 1 227.1067 4.05
  229.0853 C14H13O3+ 1 229.0859 -2.62
  231.1017 C14H15O3+ 1 231.1016 0.63
  254.1182 C16H16NO2+ 1 254.1176 2.49
  255.1257 C16H17NO2+ 1 255.1254 1.28
  270.1489 C17H20NO2+ 1 270.1489 0.33
  288.1596 C17H22NO3+ 1 288.1594 0.57
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  58.065 2406.9 7
  91.0542 3231.9 10
  93.07 5366.3 17
  105.0699 1652.9 5
  109.0649 6322.8 20
  128.0621 1217.7 3
  132.0805 2259.3 7
  133.0886 2013.3 6
  134.0966 1602.5 5
  135.0806 7062.5 22
  137.0598 2661.5 8
  143.0858 3219 10
  151.0755 2469.7 7
  151.0992 3084.4 9
  159.0806 2557.3 8
  161.0962 8251.3 26
  162.0681 2006.5 6
  163.0759 1308.1 4
  166.0777 3364.1 10
  167.0853 2419.7 7
  170.0734 1119.2 3
  171.0807 4308 13
  175.0756 10269.8 33
  175.1117 9126 29
  179.0855 7286.3 23
  181.0645 3414.6 11
  181.1013 11493.7 37
  182.0727 16817.1 54
  183.0807 1797.8 5
  185.0963 14028.6 45
  187.076 1507.2 4
  188.0832 1931.2 6
  189.0912 7634.6 24
  191.0859 3521 11
  194.0727 1719.1 5
  195.0801 1111.5 3
  197.0963 15039 48
  198.0676 78983.3 255
  199.0755 5749.4 18
  203.1068 19816.2 64
  207.0807 4611.9 14
  209.0962 18625.7 60
  210.068 4121.1 13
  213.0911 309298.6 999
  224.0837 1212.3 3
  225.091 19066.3 61
  227.1076 2478.7 8
  229.0853 3687.7 11
  231.1017 38387.2 123
  254.1182 1781.3 5
  255.1257 4972.9 16
  270.1489 5355.1 17
  288.1596 1614.3 5
//