ACCESSION: MSBNK-NaToxAq-NA003212
RECORD_TITLE: Gelsemine; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2020.02.22
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$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 1.781 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 323.1753
MS$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$SPLASH: splash10-00di-8950000000-cf9bdd634012de68fba9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.43
79.0543 C6H7+ 1 79.0542 0.7
86.0601 C4H8NO+ 1 86.06 0.84
88.0757 C4H10NO+ 1 88.0757 0.68
91.0543 C7H7+ 1 91.0542 0.45
94.0654 C6H8N+ 1 94.0651 3.25
105.0698 C8H9+ 1 105.0699 -0.3
108.0808 C7H10N+ 1 108.0808 0.32
115.0542 C9H7+ 1 115.0542 -0.08
116.0623 C9H8+ 1 116.0621 1.91
117.0699 C9H9+ 1 117.0699 0.27
120.0809 C8H10N+ 1 120.0808 0.71
121.0881 C8H11N+ 1 121.0886 -4.08
128.0494 C9H6N+ 1 128.0495 -0.62
129.0698 C10H9+ 1 129.0699 -0.52
130.0652 C9H8N+ 1 130.0651 0.68
131.0856 C10H11+ 1 131.0855 0.19
132.0444 C8H6NO+ 1 132.0444 0.39
134.0965 C9H12N+ 1 134.0964 0.32
141.0693 C11H9+ 1 141.0699 -4.19
146.06 C9H8NO+ 1 146.06 0.07
146.0964 C10H12N+ 1 146.0964 -0.2
148.112 C10H14N+ 1 148.1121 -0.53
158.0601 C10H8NO+ 1 158.06 0.16
159.0802 C11H11O+ 1 159.0804 -1.59
160.1124 C11H14N+ 1 160.1121 1.91
162.1278 C11H16N+ 1 162.1277 0.75
167.0728 C12H9N+ 1 167.073 -0.84
172.0755 C11H10NO+ 1 172.0757 -0.86
178.0653 C13H8N+ 1 178.0651 0.86
180.0808 C13H10N+ 1 180.0808 0.1
182.0606 C12H8NO+ 1 182.06 3.34
183.0684 C12H9NO+ 1 183.0679 2.91
184.0755 C12H10NO+ 1 184.0757 -1.16
190.0649 C14H8N+ 1 190.0651 -1.23
190.1226 C12H16NO+ 1 190.1226 0.03
191.1314 C12H17NO+ 1 191.1305 4.9
192.0809 C14H10N+ 1 192.0808 0.46
193.0883 C14H11N+ 1 193.0886 -1.75
195.0679 C13H9NO+ 1 195.0679 0.19
196.0758 C13H10NO+ 1 196.0757 0.73
203.073 C15H9N+ 1 203.073 0.42
204.0809 C15H10N+ 1 204.0808 0.42
206.0962 C15H12N+ 1 206.0964 -1.15
208.0757 C14H10NO+ 1 208.0757 0.07
209.0838 C14H11NO+ 1 209.0835 1.38
210.0913 C14H12NO+ 1 210.0913 -0.37
216.0807 C16H10N+ 1 216.0808 -0.29
217.0883 C16H11N+ 1 217.0886 -1.56
218.0963 C16H12N+ 1 218.0964 -0.36
220.0756 C15H10NO+ 1 220.0757 -0.32
220.112 C16H14N+ 1 220.1121 -0.16
221.0839 C15H11NO+ 1 221.0835 1.54
222.0916 C15H12NO+ 1 222.0913 1.26
230.0962 C17H12N+ 1 230.0964 -0.84
233.0846 C16H11NO+ 1 233.0835 4.52
234.0913 C16H12NO+ 1 234.0913 -0.07
236.107 C16H14NO+ 1 236.107 0.07
238.1224 C16H16NO+ 1 238.1226 -0.88
246.0904 C17H12NO+ 1 246.0913 -3.72
248.1065 C17H14NO+ 1 248.107 -1.95
323.1757 C20H23N2O2+ 1 323.1754 0.95
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
70.0651 203754.8 999
79.0543 1465.9 7
86.0601 7524.8 36
88.0757 4082.5 20
91.0543 12774.4 62
94.0654 1843.9 9
105.0698 6684.7 32
108.0808 2457.7 12
115.0542 5345.5 26
116.0623 3104.5 15
117.0699 23406.3 114
120.0809 3361.1 16
121.0881 1455 7
128.0494 2025.3 9
129.0698 4736.6 23
130.0652 6151.5 30
131.0856 19796.9 97
132.0444 16045.3 78
134.0965 7215.8 35
141.0693 1391.9 6
146.06 18349.1 89
146.0964 3944.6 19
148.112 4501.9 22
158.0601 14660.4 71
159.0802 3188.1 15
160.1124 1739.3 8
162.1278 2562.9 12
167.0728 1526.4 7
172.0755 1689.9 8
178.0653 3578.3 17
180.0808 3668.3 17
182.0606 1227.6 6
183.0684 2432.9 11
184.0755 4843.8 23
190.0649 1385.9 6
190.1226 1669.5 8
191.1314 1239.6 6
192.0809 2307.3 11
193.0883 1808.9 8
195.0679 49175.2 241
196.0758 23262.7 114
203.073 4399.7 21
204.0809 1996.8 9
206.0962 1338.6 6
208.0757 12772.2 62
209.0838 2164.7 10
210.0913 22468.4 110
216.0807 1659.7 8
217.0883 5308 26
218.0963 16795.6 82
220.0756 2031.6 9
220.112 1768.6 8
221.0839 1345 6
222.0916 2644.5 12
230.0962 2201 10
233.0846 1779.7 8
234.0913 2865.6 14
236.107 59759.5 292
238.1224 4969 24
246.0904 1188.8 5
248.1065 1386.2 6
323.1757 4763.1 23
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