ACCESSION: MSBNK-NaToxAq-NA001647
RECORD_TITLE: Galantamine; LC-ESI-ITFT; MS2; CE: 70%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 0.583 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 235.2167
MS$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$SPLASH: splash10-00gi-0090000000-b3772318777d0d66be35
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  94.0652 C6H8N+ 1 94.0651 0.54
  109.0647 C7H9O+ 1 109.0648 -0.42
  132.0808 C9H10N+ 1 132.0808 0.47
  133.0887 C9H11N+ 1 133.0886 0.59
  134.0965 C9H12N+ 1 134.0964 0.36
  137.0599 C8H9O2+ 1 137.0597 1.57
  150.0915 C9H12NO+ 1 150.0913 0.73
  151.0992 C9H13NO+ 1 151.0992 0.51
  159.0797 C11H11O+ 1 159.0804 -4.5
  167.0859 C13H11+ 1 167.0855 2.21
  175.0753 C11H11O2+ 1 175.0754 -0.21
  179.0858 C14H11+ 1 179.0855 1.55
  181.1014 C14H13+ 1 181.1012 1.45
  182.0721 C13H10O+ 1 182.0726 -2.62
  183.0804 C13H11O+ 1 183.0804 -0.28
  189.091 C12H13O2+ 1 189.091 -0.01
  197.0962 C14H13O+ 1 197.0961 0.58
  199.0754 C13H11O2+ 1 199.0754 0.37
  203.1067 C13H15O2+ 1 203.1067 0.41
  207.0805 C15H11O+ 1 207.0804 0.39
  209.0962 C15H13O+ 1 209.0961 0.3
  210.0674 C14H10O2+ 1 210.0675 -0.54
  211.0753 C14H11O2+ 1 211.0754 -0.4
  211.1117 C15H15O+ 1 211.1117 -0.3
  213.0911 C14H13O2+ 1 213.091 0.38
  216.1019 C13H14NO2+ 1 216.1019 0.14
  220.1124 C16H14N+ 1 220.1121 1.47
  221.0963 C16H13O+ 1 221.0961 0.93
  223.0997 C15H13NO+ 1 223.0992 2.35
  225.0911 C15H13O2+ 1 225.091 0.23
  227.1064 C15H15O2+ 1 227.1067 -1
  230.1174 C14H16NO2+ 1 230.1176 -0.6
  231.1016 C14H15O3+ 1 231.1016 -0.05
  238.1228 C16H16NO+ 1 238.1226 0.62
  239.1066 C16H15O2+ 1 239.1067 -0.06
  241.1226 C16H17O2+ 1 241.1223 1.08
  242.0938 C15H14O3+ 1 242.0937 0.16
  245.1174 C15H17O3+ 1 245.1172 0.59
  252.1388 C17H18NO+ 1 252.1383 2.16
  253.1224 C17H17O2+ 1 253.1223 0.43
  255.1254 C16H17NO2+ 1 255.1254 0.21
  256.1327 C16H18NO2+ 1 256.1332 -1.88
  257.1173 C16H17O3+ 1 257.1172 0.12
  270.1489 C17H20NO2+ 1 270.1489 -0.01
  273.1365 C16H19NO3+ 1 273.1359 2.11
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  94.0652 4896.6 1
  109.0647 9186.7 3
  132.0808 14521.1 4
  133.0887 23345.1 8
  134.0965 27436.1 9
  137.0599 14293.2 4
  150.0915 14894.3 5
  151.0992 97906.3 33
  159.0797 3407.1 1
  167.0859 5804.1 1
  175.0753 21059.5 7
  179.0858 39031.4 13
  181.1014 18429.3 6
  182.0721 3303.1 1
  183.0804 4239.1 1
  189.091 18280.8 6
  197.0962 326261.2 111
  199.0754 200530.1 68
  203.1067 49575.4 17
  207.0805 61227.7 21
  209.0962 279632.6 95
  210.0674 14628 5
  211.0753 4227.6 1
  211.1117 13460.4 4
  213.0911 1175485.8 403
  216.1019 15127.3 5
  220.1124 22404.2 7
  221.0963 22920.8 7
  223.0997 6086.5 2
  225.0911 2251214.5 772
  227.1064 19511.2 6
  230.1174 7462.5 2
  231.1016 2297419.2 788
  238.1228 19554.5 6
  239.1066 81342.5 27
  241.1226 21663.3 7
  242.0938 14207 4
  245.1174 43206.5 14
  252.1388 4618 1
  253.1224 32173.1 11
  255.1254 44636.8 15
  256.1327 3639.7 1
  257.1173 137666.2 47
  270.1489 2912181.5 999
  273.1365 6146.8 2
//