ACCESSION: MSBNK-NaToxAq-NA002833
RECORD_TITLE: Gelsemine; LC-ESI-ITFT; MS2; CE: 55%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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$SPLASH: splash10-00di-9675000000-ac04aa6987043f880553
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.065 C4H8N+ 1 70.0651 -1.2
81.0333 C5H5O+ 1 81.0335 -2.23
86.06 C4H8NO+ 1 86.06 -0.36
88.0756 C4H10NO+ 1 88.0757 -0.57
91.0541 C7H7+ 1 91.0542 -1.36
93.0701 C7H9+ 1 93.0699 2.56
94.0652 C6H8N+ 1 94.0651 1.26
96.0808 C6H10N+ 1 96.0808 0.26
105.0698 C8H9+ 1 105.0699 -0.65
117.0698 C9H9+ 1 117.0699 -0.68
129.0698 C10H9+ 1 129.0699 -0.84
131.0855 C10H11+ 1 131.0855 -0.24
132.0444 C8H6NO+ 1 132.0444 -0.15
134.0595 C8H8NO+ 1 134.06 -3.9
134.0965 C9H12N+ 1 134.0964 0.82
146.06 C9H8NO+ 1 146.06 -0.11
148.1117 C10H14N+ 1 148.1121 -2.55
158.0601 C10H8NO+ 1 158.06 0.28
159.0804 C11H11O+ 1 159.0804 -0.14
160.1121 C11H14N+ 1 160.1121 -0.08
162.1273 C11H16N+ 1 162.1277 -2.53
165.1149 C10H15NO+ 1 165.1148 0.42
172.0757 C11H10NO+ 1 172.0757 0.25
184.0756 C12H10NO+ 1 184.0757 -0.67
190.1226 C12H16NO+ 1 190.1226 -0.21
191.1305 C12H17NO+ 1 191.1305 0.2
195.0678 C13H9NO+ 1 195.0679 -0.5
196.0757 C13H10NO+ 1 196.0757 -0.03
208.0759 C14H10NO+ 1 208.0757 1.08
210.0912 C14H12NO+ 1 210.0913 -0.53
210.1282 C15H16N+ 1 210.1277 2.34
218.0962 C16H12N+ 1 218.0964 -1.13
222.0911 C15H12NO+ 1 222.0913 -1.02
234.0913 C16H12NO+ 1 234.0913 -0.14
236.1069 C16H14NO+ 1 236.107 -0.39
238.1225 C16H16NO+ 1 238.1226 -0.7
248.107 C17H14NO+ 1 248.107 0.18
262.1223 C18H16NO+ 1 262.1226 -1.29
264.1385 C18H18NO+ 1 264.1383 0.94
274.1228 C19H16NO+ 1 274.1226 0.55
279.149 C18H19N2O+ 1 279.1492 -0.65
293.1653 C19H21N2O+ 1 293.1648 1.58
305.1639 C20H21N2O+ 1 305.1648 -3.2
323.1754 C20H23N2O2+ 1 323.1754 -0.12
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
70.065 221628.4 999
81.0333 1132.2 5
86.06 16589 74
88.0756 9880.9 44
91.0541 2686.8 12
93.0701 2077 9
94.0652 1670.4 7
96.0808 1435.7 6
105.0698 4714.1 21
117.0698 20838.2 93
129.0698 2666.5 12
131.0855 24005.2 108
132.0444 8763 39
134.0595 2396.8 10
134.0965 4442.1 20
146.06 18898.8 85
148.1117 3181.7 14
158.0601 14394.2 64
159.0804 12839.4 57
160.1121 1713 7
162.1273 3724.4 16
165.1149 1740.3 7
172.0757 2973.3 13
184.0756 3976.8 17
190.1226 6478 29
191.1305 4197.6 18
195.0678 20200.8 91
196.0757 18187 81
208.0759 5154.3 23
210.0912 19875.4 89
210.1282 2656.2 11
218.0962 6909.1 31
222.0911 2805 12
234.0913 2518.7 11
236.1069 129739.1 584
238.1225 26719.3 120
248.107 4560.7 20
262.1223 6740.8 30
264.1385 1590.9 7
274.1228 4044.2 18
279.149 1495.7 6
293.1653 2051.9 9
305.1639 1462.5 6
323.1754 145545.4 656
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