ACCESSION: MSBNK-NaToxAq-NA002829
RECORD_TITLE: Gelsemine; LC-ESI-ITFT; MS2; CE: 35%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35% (nominal)
AC$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$SPLASH: splash10-00di-0009000000-ed04f10250e35935f4b6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.065 C4H8N+ 1 70.0651 -1.09
86.0601 C4H8NO+ 1 86.06 0.35
88.0757 C4H10NO+ 1 88.0757 0.3
117.0698 C9H9+ 1 117.0699 -0.68
131.0857 C10H11+ 1 131.0855 1.04
146.0598 C9H8NO+ 1 146.06 -1.36
159.0805 C11H11O+ 1 159.0804 0.15
191.1305 C12H17NO+ 1 191.1305 0.2
210.0912 C14H12NO+ 1 210.0913 -0.45
236.1069 C16H14NO+ 1 236.107 -0.58
238.1227 C16H16NO+ 1 238.1226 0.2
248.107 C17H14NO+ 1 248.107 0
254.1184 C16H16NO2+ 1 254.1176 3.2
262.1234 C18H16NO+ 1 262.1226 2.91
274.1229 C19H16NO+ 1 274.1226 1
292.1327 C19H18NO2+ 1 292.1332 -1.8
323.1754 C20H23N2O2+ 1 323.1754 -0.12
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
70.065 45738.2 57
86.0601 4375.3 5
88.0757 3807.3 4
117.0698 3470.5 4
131.0857 4461.5 5
146.0598 2814 3
159.0805 4928.2 6
191.1305 1682.5 2
210.0912 2750 3
236.1069 27482.7 34
238.1227 12215.7 15
248.107 1720.9 2
254.1184 1103.4 1
262.1234 2942.3 3
274.1229 2122.4 2
292.1327 2520.6 3
323.1754 794144.8 999
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