ACCESSION: MSBNK-NaToxAq-NA003213
RECORD_TITLE: Gelsemine; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$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$SPLASH: splash10-00di-7940000000-fb37b477b1789fcc1063
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.43
79.0542 C6H7+ 1 79.0542 -0.94
86.0601 C4H8NO+ 1 86.06 0.13
88.0757 C4H10NO+ 1 88.0757 -0.36
91.0542 C7H7+ 1 91.0542 0.03
93.0699 C7H9+ 1 93.0699 0.41
94.0652 C6H8N+ 1 94.0651 0.49
105.0699 C8H9+ 1 105.0699 0.14
108.0807 C7H10N+ 1 108.0808 -0.6
115.0542 C9H7+ 1 115.0542 0.05
116.0621 C9H8+ 1 116.0621 0.13
117.0699 C9H9+ 1 117.0699 0.01
118.0652 C8H8N+ 1 118.0651 0.31
120.0809 C8H10N+ 1 120.0808 1.15
121.0885 C8H11N+ 1 121.0886 -0.99
128.0497 C9H6N+ 1 128.0495 2.12
129.0699 C10H9+ 1 129.0699 0.19
130.0652 C9H8N+ 1 130.0651 0.56
131.0856 C10H11+ 1 131.0855 0.19
132.0445 C8H6NO+ 1 132.0444 0.51
132.0813 C9H10N+ 1 132.0808 4.14
134.06 C8H8NO+ 1 134.06 -0.3
134.0963 C9H12N+ 1 134.0964 -0.7
141.0702 C11H9+ 1 141.0699 2.62
146.06 C9H8NO+ 1 146.06 -0.04
146.0963 C10H12N+ 1 146.0964 -0.73
148.112 C10H14N+ 1 148.1121 -0.63
150.0911 C9H12NO+ 1 150.0913 -1.5
158.0602 C10H8NO+ 1 158.06 0.84
159.0805 C11H11O+ 1 159.0804 0.52
160.1119 C11H14N+ 1 160.1121 -0.86
162.1282 C11H16N+ 1 162.1277 2.63
165.0699 C13H9+ 1 165.0699 0.15
167.0727 C12H9N+ 1 167.073 -1.67
170.0596 C11H8NO+ 1 170.06 -2.66
172.0754 C11H10NO+ 1 172.0757 -1.57
176.1072 C11H14NO+ 1 176.107 1.26
178.0653 C13H8N+ 1 178.0651 0.77
180.0807 C13H10N+ 1 180.0808 -0.67
183.0677 C12H9NO+ 1 183.0679 -0.84
184.0754 C12H10NO+ 1 184.0757 -1.49
190.065 C14H8N+ 1 190.0651 -0.67
191.0852 C15H11+ 1 191.0855 -1.47
192.0808 C14H10N+ 1 192.0808 0.22
193.0881 C14H11N+ 1 193.0886 -2.62
195.0678 C13H9NO+ 1 195.0679 -0.2
196.0757 C13H10NO+ 1 196.0757 0.27
203.0728 C15H9N+ 1 203.073 -0.78
204.0799 C15H10N+ 1 204.0808 -4.37
208.0757 C14H10NO+ 1 208.0757 0.14
208.1116 C15H14N+ 1 208.1121 -2.32
209.0838 C14H11NO+ 1 209.0835 1.6
210.0913 C14H12NO+ 1 210.0913 -0.37
216.0799 C16H10N+ 1 216.0808 -3.89
217.0885 C16H11N+ 1 217.0886 -0.36
218.0964 C16H12N+ 1 218.0964 -0.15
220.0762 C15H10NO+ 1 220.0757 2.24
220.1111 C16H14N+ 1 220.1121 -4.59
221.0829 C15H11NO+ 1 221.0835 -2.67
222.0916 C15H12NO+ 1 222.0913 0.98
233.0829 C16H11NO+ 1 233.0835 -2.68
234.0915 C16H12NO+ 1 234.0913 0.52
236.107 C16H14NO+ 1 236.107 0.14
238.1216 C16H16NO+ 1 238.1226 -4.53
244.1118 C18H14N+ 1 244.1121 -1.3
251.1185 C16H15N2O+ 1 251.1179 2.43
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
70.0651 194078.8 999
79.0542 1192.6 6
86.0601 8316.7 42
88.0757 3803.3 19
91.0542 16331.5 84
93.0699 1675.2 8
94.0652 1907.9 9
105.0699 5659.5 29
108.0807 2371 12
115.0542 6528.2 33
116.0621 3448.4 17
117.0699 22556.7 116
118.0652 945.3 4
120.0809 2413.7 12
121.0885 1391 7
128.0497 1816.9 9
129.0699 5104.8 26
130.0652 7857.1 40
131.0856 16244.8 83
132.0445 16776.3 86
132.0813 1031.5 5
134.06 2556.2 13
134.0963 5004.2 25
141.0702 1523.2 7
146.06 19124.1 98
146.0963 6304.4 32
148.112 3929.9 20
150.0911 1364.9 7
158.0602 12422.1 63
159.0805 2553.5 13
160.1119 1938.6 9
162.1282 1565 8
165.0699 2074.3 10
167.0727 2428.3 12
170.0596 1061.2 5
172.0754 1616 8
176.1072 1427.6 7
178.0653 6152.5 31
180.0807 5436.6 27
183.0677 3889.3 20
184.0754 3870.4 19
190.065 1832.6 9
191.0852 2862.1 14
192.0808 2759.1 14
193.0881 2053.5 10
195.0678 55677.6 286
196.0757 21119.4 108
203.0728 6826.9 35
204.0799 1417.4 7
208.0757 13240.4 68
208.1116 1412.7 7
209.0838 2985.5 15
210.0913 19345.2 99
216.0799 1657.9 8
217.0885 7476.4 38
218.0964 14887.4 76
220.0762 2530.6 13
220.1111 1774.6 9
221.0829 1279.3 6
222.0916 2669.5 13
233.0829 1748 8
234.0915 3155.7 16
236.107 37126.8 191
238.1216 1699 8
244.1118 1249.4 6
251.1185 1304.2 6
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