ACCESSION: MSBNK-NaToxAq-NA000879
RECORD_TITLE: Galantamine; LC-ESI-ITFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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 0.580 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$SPLASH: splash10-000i-0090000000-99f9c1f775b749d3c348
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  133.0887 C9H11N+ 1 133.0886 0.71
  134.0968 C9H12N+ 1 134.0964 2.76
  150.0916 C9H12NO+ 1 150.0913 1.72
  151.0993 C9H13NO+ 1 151.0992 0.88
  175.0754 C11H11O2+ 1 175.0754 0.06
  179.086 C14H11+ 1 179.0855 2.65
  197.0964 C14H13O+ 1 197.0961 1.33
  199.0755 C13H11O2+ 1 199.0754 0.93
  203.1066 C13H15O2+ 1 203.1067 -0.3
  207.0805 C15H11O+ 1 207.0804 0.37
  209.0963 C15H13O+ 1 209.0961 0.97
  210.068 C14H10O2+ 1 210.0675 2.03
  213.0913 C14H13O2+ 1 213.091 1.39
  216.1017 C13H14NO2+ 1 216.1019 -1.13
  220.1126 C16H14N+ 1 220.1121 2.22
  221.0966 C16H13O+ 1 221.0961 2.24
  225.0913 C15H13O2+ 1 225.091 1.52
  227.1076 C15H15O2+ 1 227.1067 3.99
  231.1019 C14H15O3+ 1 231.1016 1.53
  239.1069 C16H15O2+ 1 239.1067 1.22
  241.1233 C16H17O2+ 1 241.1223 3.92
  245.1172 C15H17O3+ 1 245.1172 0.03
  253.1229 C17H17O2+ 1 253.1223 2.23
  255.1259 C16H17NO2+ 1 255.1254 1.99
  257.1177 C16H17O3+ 1 257.1172 1.81
  270.1493 C17H20NO2+ 1 270.1489 1.51
  288.1597 C17H22NO3+ 1 288.1594 0.95
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  133.0887 2710.4 1
  134.0968 3452.3 1
  150.0916 3518.1 2
  151.0993 17314.2 9
  175.0754 3241.6 1
  179.086 4031.8 2
  197.0964 38439.2 21
  199.0755 22758.4 13
  203.1066 3554.5 2
  207.0805 5747.6 3
  209.0963 35850.2 20
  210.068 1984.6 1
  213.0913 128164.2 73
  216.1017 2153.4 1
  220.1126 1971.1 1
  221.0966 2645.2 1
  225.0913 364277.7 208
  227.1076 1923.2 1
  231.1019 392011.1 224
  239.1069 10423 5
  241.1233 2201.2 1
  245.1172 6966 3
  253.1229 4221.8 2
  255.1259 3942.7 2
  257.1177 33762.1 19
  270.1493 507931.8 290
  288.1597 1747326.8 999
//