ACCESSION: MSBNK-NaToxAq-NA002831
RECORD_TITLE: Gelsemine; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45% (nominal)
AC$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 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$SPLASH: splash10-00di-3239000000-7ef4521cb4eefebacf20
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.065 C4H8N+ 1 70.0651 -1.2
81.0335 C5H5O+ 1 81.0335 0.69
86.06 C4H8NO+ 1 86.06 -0.27
88.0757 C4H10NO+ 1 88.0757 0.04
93.0702 C7H9+ 1 93.0699 3.79
105.0697 C8H9+ 1 105.0699 -2.1
117.0698 C9H9+ 1 117.0699 -0.94
131.0856 C10H11+ 1 131.0855 0.23
132.0444 C8H6NO+ 1 132.0444 -0.03
134.06 C8H8NO+ 1 134.06 -0.14
134.0963 C9H12N+ 1 134.0964 -0.89
135.1036 C9H13N+ 1 135.1043 -4.49
146.06 C9H8NO+ 1 146.06 -0.53
148.1118 C10H14N+ 1 148.1121 -2.14
158.06 C10H8NO+ 1 158.06 -0.21
159.0805 C11H11O+ 1 159.0804 0.06
162.1279 C11H16N+ 1 162.1277 1.33
165.1146 C10H15NO+ 1 165.1148 -1.24
190.1225 C12H16NO+ 1 190.1226 -0.77
191.1303 C12H17NO+ 1 191.1305 -1
195.0676 C13H9NO+ 1 195.0679 -1.21
196.0755 C13H10NO+ 1 196.0757 -0.73
208.0749 C14H10NO+ 1 208.0757 -3.69
210.0914 C14H12NO+ 1 210.0913 0.05
218.0962 C16H12N+ 1 218.0964 -1.06
222.0915 C15H12NO+ 1 222.0913 0.7
236.1069 C16H14NO+ 1 236.107 -0.32
238.1225 C16H16NO+ 1 238.1226 -0.44
248.107 C17H14NO+ 1 248.107 0
254.117 C16H16NO2+ 1 254.1176 -2.08
262.1226 C18H16NO+ 1 262.1226 -0.24
274.1228 C19H16NO+ 1 274.1226 0.44
292.1326 C19H18NO2+ 1 292.1332 -2.11
293.1661 C19H21N2O+ 1 293.1648 4.39
305.1645 C20H21N2O+ 1 305.1648 -1.2
323.1753 C20H23N2O2+ 1 323.1754 -0.21
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
70.065 138679.4 305
81.0335 1701.6 3
86.06 13920.2 30
88.0757 9804.6 21
93.0702 1878.9 4
105.0697 2828.8 6
117.0698 12664.4 27
131.0856 15250.5 33
132.0444 4618.9 10
134.06 2427.2 5
134.0963 2934 6
135.1036 1306.9 2
146.06 11816.1 26
148.1118 1987.9 4
158.06 6742.6 14
159.0805 15534.9 34
162.1279 3280.7 7
165.1146 1390.6 3
190.1225 6769.4 14
191.1303 5153.1 11
195.0676 5947.1 13
196.0755 9330.5 20
208.0749 2315.1 5
210.0914 11429.3 25
218.0962 1314.2 2
222.0915 1576.6 3
236.1069 95153.3 209
238.1225 31099.1 68
248.107 3717.2 8
254.117 1371.8 3
262.1226 5571 12
274.1228 5669.3 12
292.1326 3426.9 7
293.1661 2204.5 4
305.1645 2218.4 4
323.1753 453682.1 999
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