ACCESSION: MSBNK-NaToxAq-NA001645
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 CID
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 0.583 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$SPLASH: splash10-00gi-0090000000-20d9e856111b893ddca8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
109.065 C7H9O+ 1 109.0648 2.1
132.0809 C9H10N+ 1 132.0808 0.94
133.089 C9H11N+ 1 133.0886 3.23
134.0968 C9H12N+ 1 134.0964 2.64
137.0599 C8H9O2+ 1 137.0597 1.35
150.0919 C9H12NO+ 1 150.0913 3.58
151.0995 C9H13NO+ 1 151.0992 2.43
175.0758 C11H11O2+ 1 175.0754 2.66
179.0859 C14H11+ 1 179.0855 1.81
181.1013 C14H13+ 1 181.1012 0.86
189.0916 C12H13O2+ 1 189.091 3.38
197.0965 C14H13O+ 1 197.0961 2.28
199.0758 C13H11O2+ 1 199.0754 2.05
203.1071 C13H15O2+ 1 203.1067 2.21
207.0809 C15H11O+ 1 207.0804 2.31
209.0966 C15H13O+ 1 209.0961 2.35
210.0681 C14H10O2+ 1 210.0675 2.8
211.0757 C14H11O2+ 1 211.0754 1.55
211.1122 C15H15O+ 1 211.1117 2.02
213.0915 C14H13O2+ 1 213.091 2.09
216.0781 C13H12O3+ 1 216.0781 -0.04
216.1019 C13H14NO2+ 1 216.1019 -0.14
220.1125 C16H14N+ 1 220.1121 1.88
221.0966 C16H13O+ 1 221.0961 2.37
223.0981 C15H13NO+ 1 223.0992 -4.56
225.0915 C15H13O2+ 1 225.091 1.99
227.1072 C15H15O2+ 1 227.1067 2.29
230.1184 C14H16NO2+ 1 230.1176 3.78
231.102 C14H15O3+ 1 231.1016 1.74
238.123 C16H16NO+ 1 238.1226 1.33
239.107 C16H15O2+ 1 239.1067 1.34
241.1228 C16H17O2+ 1 241.1223 2.09
242.0947 C15H14O3+ 1 242.0937 4.07
245.1177 C15H17O3+ 1 245.1172 2.03
252.1394 C17H18NO+ 1 252.1383 4.28
253.1231 C17H17O2+ 1 253.1223 3.02
255.1259 C16H17NO2+ 1 255.1254 2.06
256.1334 C16H18NO2+ 1 256.1332 0.86
257.1178 C16H17O3+ 1 257.1172 2.14
270.1494 C17H20NO2+ 1 270.1489 1.91
273.1358 C16H19NO3+ 1 273.1359 -0.35
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
109.065 2490.1 3
132.0809 2863.7 3
133.089 4359.3 5
134.0968 6704.8 8
137.0599 4045.1 5
150.0919 6791.4 8
151.0995 26809.8 33
175.0758 4563.4 5
179.0859 8247.2 10
181.1013 3161 3
189.0916 3707.5 4
197.0965 85280.8 107
199.0758 45436.7 57
203.1071 9925.8 12
207.0809 13315.6 16
209.0966 65269.6 82
210.0681 3033.7 3
211.0757 1370.2 1
211.1122 2411.3 3
213.0915 266438.4 337
216.0781 1259.4 1
216.1019 3089.2 3
220.1125 4298.4 5
221.0966 3903.9 4
223.0981 1254 1
225.0915 597911.6 756
227.1072 4519.2 5
230.1184 1576.9 1
231.102 597407.9 755
238.123 3987.7 5
239.107 19821.7 25
241.1228 4979.1 6
242.0947 3518.5 4
245.1177 10954.3 13
252.1394 1323.9 1
253.1231 8552.4 10
255.1259 9026 11
256.1334 1397.1 1
257.1178 42417.1 53
270.1494 789498.5 999
273.1358 1873.1 2
//
