ACCESSION: MSBNK-NaToxAq-NA002830
RECORD_TITLE: Gelsemine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2020.02.21
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2295
CH$NAME: Gelsemine
CH$NAME: (2`S,3S,5`S,6`S,11`S)-2`-ethenyl-4`-methylspiro[1H-indole-3,7`-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H22N2O2
CH$EXACT_MASS: 322.1681
CH$SMILES: CN1C[C@@]2([C@@H]3[C@H]1[C@@H]4C2CC([C@@]35c6ccccc6NC5=O)OC4)C=C
CH$IUPAC: InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11-,13?,15?,16+,17-,19-,20-/m0/s1
CH$LINK: PUBCHEM
CID:24776144
CH$LINK: INCHIKEY
NFYYATWFXNPTRM-XXVYUQGQSA-N
CH$LINK: CHEMSPIDER
30809969
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40% (nominal)
AC$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 1.783 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 323.1752
MS$FOCUSED_ION: PRECURSOR_M/Z 323.1754
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 2.14.1
PK$SPLASH: splash10-00di-1019000000-7f1202587af062b85bdb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.98
86.06 C4H8NO+ 1 86.06 -0.09
88.0758 C4H10NO+ 1 88.0757 0.81
105.0702 C8H9+ 1 105.0699 2.62
117.0699 C9H9+ 1 117.0699 0.04
131.0855 C10H11+ 1 131.0855 -0.35
132.0443 C8H6NO+ 1 132.0444 -0.84
146.06 C9H8NO+ 1 146.06 0
158.0599 C10H8NO+ 1 158.06 -0.79
159.0805 C11H11O+ 1 159.0804 0.44
162.1274 C11H16N+ 1 162.1277 -2.16
165.1151 C10H15NO+ 1 165.1148 2
190.1232 C12H16NO+ 1 190.1226 3.08
191.1305 C12H17NO+ 1 191.1305 -0.04
195.0677 C13H9NO+ 1 195.0679 -0.97
196.0757 C13H10NO+ 1 196.0757 -0.19
208.0762 C14H10NO+ 1 208.0757 2.62
210.0913 C14H12NO+ 1 210.0913 -0.24
222.0922 C15H12NO+ 1 222.0913 3.79
236.107 C16H14NO+ 1 236.107 0.06
238.1226 C16H16NO+ 1 238.1226 -0.38
248.1075 C17H14NO+ 1 248.107 1.9
262.1227 C18H16NO+ 1 262.1226 0.23
264.1387 C18H18NO+ 1 264.1383 1.63
274.1226 C19H16NO+ 1 274.1226 -0.23
292.1338 C19H18NO2+ 1 292.1332 2.07
293.1643 C19H21N2O+ 1 293.1648 -1.86
305.1646 C20H21N2O+ 1 305.1648 -0.9
323.1755 C20H23N2O2+ 1 323.1754 0.17
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
70.0651 94794.1 142
86.06 12466.4 18
88.0758 7591.2 11
105.0702 1023.5 1
117.0699 7705.6 11
131.0855 10043 15
132.0443 2892.7 4
146.06 6553.4 9
158.0599 4199.7 6
159.0805 10203.4 15
162.1274 2849.4 4
165.1151 1451.2 2
190.1232 2339.8 3
191.1305 3521.3 5
195.0677 2506.7 3
196.0757 4086.5 6
208.0762 1234 1
210.0913 6491 9
222.0922 1557.7 2
236.107 61807.9 93
238.1226 24303.7 36
248.1075 2570.5 3
262.1227 4254.8 6
264.1387 2216.8 3
274.1226 4070 6
292.1338 2650.2 3
293.1643 2191.1 3
305.1646 1310.3 1
323.1755 663910.4 999
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