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MassBank Record: NA001135

Galantamine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+

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

ACCESSION: NA001135
RECORD_TITLE: Galantamine; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-00gi-0090000000-abcd43384ca9759991ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0543 C7H7+ 1 91.0542 0.75
  94.0651 C6H8N+ 1 94.0651 -0.38
  109.065 C7H9O+ 1 109.0648 2.3
  132.0809 C9H10N+ 1 132.0808 0.86
  133.0886 C9H11N+ 1 133.0886 -0.18
  134.0965 C9H12N+ 1 134.0964 0.87
  137.0597 C8H9O2+ 1 137.0597 0.08
  150.0915 C9H12NO+ 1 150.0913 1.22
  151.0992 C9H13NO+ 1 151.0992 0.49
  161.0964 C11H13O+ 1 161.0961 1.68
  167.0857 C13H11+ 1 167.0855 0.88
  171.0806 C12H11O+ 1 171.0804 0.85
  175.0755 C11H11O2+ 1 175.0754 1.02
  179.0857 C14H11+ 1 179.0855 0.94
  181.1014 C14H13+ 1 181.1012 1.19
  189.0912 C12H13O2+ 1 189.091 0.95
  197.0963 C14H13O+ 1 197.0961 1.11
  198.067 C13H10O2+ 1 198.0675 -2.62
  199.0756 C13H11O2+ 1 199.0754 1.07
  203.1069 C13H15O2+ 1 203.1067 1.43
  207.0808 C15H11O+ 1 207.0804 1.78
  209.0963 C15H13O+ 1 209.0961 0.87
  210.0677 C14H10O2+ 1 210.0675 0.98
  211.1115 C15H15O+ 1 211.1117 -1.1
  213.0912 C14H13O2+ 1 213.091 0.87
  216.1021 C13H14NO2+ 1 216.1019 1.07
  220.1123 C16H14N+ 1 220.1121 0.94
  221.0965 C16H13O+ 1 221.0961 1.86
  225.0912 C15H13O2+ 1 225.091 0.76
  227.1071 C15H15O2+ 1 227.1067 1.75
  229.0852 C14H13O3+ 1 229.0859 -3.17
  229.1226 C15H17O2+ 1 229.1223 1.45
  230.1171 C14H16NO2+ 1 230.1176 -1.99
  231.1017 C14H15O3+ 1 231.1016 0.35
  238.1228 C16H16NO+ 1 238.1226 0.5
  239.1068 C16H15O2+ 1 239.1067 0.4
  241.1224 C16H17O2+ 1 241.1223 0.2
  242.0939 C15H14O3+ 1 242.0937 0.74
  245.1173 C15H17O3+ 1 245.1172 0.42
  253.1225 C17H17O2+ 1 253.1223 0.73
  255.1256 C16H17NO2+ 1 255.1254 0.86
  257.1174 C16H17O3+ 1 257.1172 0.87
  270.149 C17H20NO2+ 1 270.1489 0.44
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  91.0543 2545.3 1
  94.0651 4759.8 2
  109.065 6907.1 3
  132.0809 11827.9 5
  133.0886 14999.4 6
  134.0965 24250.1 10
  137.0597 11596.8 5
  150.0915 15021.8 6
  151.0992 80784.2 36
  161.0964 2616.5 1
  167.0857 5319.6 2
  171.0806 2871.6 1
  175.0755 23935 10
  179.0857 33597.8 15
  181.1014 15359.4 6
  189.0912 14877.8 6
  197.0963 268756.9 121
  198.067 4549.2 2
  199.0756 155943.1 70
  203.1069 39817.7 17
  207.0808 47798.2 21
  209.0963 212840.5 96
  210.0677 15510.6 7
  211.1115 10361.2 4
  213.0912 923149.8 417
  216.1021 12853.6 5
  220.1123 11475.9 5
  221.0965 17880.5 8
  225.0912 1736823 784
  227.1071 13602.2 6
  229.0852 3099.2 1
  229.1226 6577.8 2
  230.1171 4133.9 1
  231.1017 1700902.4 768
  238.1228 17749.8 8
  239.1068 57574.2 26
  241.1224 17258.7 7
  242.0939 14045.8 6
  245.1173 32577.1 14
  253.1225 25236.1 11
  255.1256 36275.5 16
  257.1174 119263.1 53
  270.149 2211070.2 999
//

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