ACCESSION: MSBNK-NaToxAq-NA003575
RECORD_TITLE: Gelsemine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$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 1.779 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 143.0015
MS$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$SPLASH: splash10-00di-6930000000-9d068a7651b69ddc3d7c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.2
86.0601 C4H8NO+ 1 86.06 1.19
88.0755 C4H10NO+ 1 88.0757 -1.64
91.0543 C7H7+ 1 91.0542 0.3
94.0652 C6H8N+ 1 94.0651 0.35
103.0541 C8H7+ 1 103.0542 -1.07
104.0495 C7H6N+ 1 104.0495 0.15
105.0699 C8H9+ 1 105.0699 0.63
108.0807 C7H10N+ 1 108.0808 -0.25
115.0543 C9H7+ 1 115.0542 0.44
116.062 C9H8+ 1 116.0621 -0.41
117.0699 C9H9+ 1 117.0699 0.26
118.0648 C8H8N+ 1 118.0651 -3.14
120.0807 C8H10N+ 1 120.0808 -0.46
121.0887 C8H11N+ 1 121.0886 0.44
128.0494 C9H6N+ 1 128.0495 -0.27
128.0622 C10H8+ 1 128.0621 1.14
129.0699 C10H9+ 1 129.0699 0.31
130.0652 C9H8N+ 1 130.0651 0.45
131.0856 C10H11+ 1 131.0855 0.31
132.0445 C8H6NO+ 1 132.0444 0.98
132.0806 C9H10N+ 1 132.0808 -1.17
134.0596 C8H8NO+ 1 134.06 -3.58
134.0965 C9H12N+ 1 134.0964 0.22
144.0807 C10H10N+ 1 144.0808 -0.37
146.06 C9H8NO+ 1 146.06 -0.43
146.0966 C10H12N+ 1 146.0964 0.97
148.1123 C10H14N+ 1 148.1121 1.67
152.0623 C12H8+ 1 152.0621 1.56
154.0656 C11H8N+ 1 154.0651 3.33
158.0603 C10H8NO+ 1 158.06 1.53
165.07 C13H9+ 1 165.0699 0.61
166.0648 C12H8N+ 1 166.0651 -2.05
167.0729 C12H9N+ 1 167.073 -0.03
168.0804 C12H10N+ 1 168.0808 -2.3
177.0574 C13H7N+ 1 177.0573 0.45
178.0651 C13H8N+ 1 178.0651 -0.33
180.0809 C13H10N+ 1 180.0808 0.77
183.0682 C12H9NO+ 1 183.0679 1.88
184.0759 C12H10NO+ 1 184.0757 1.04
190.0657 C14H8N+ 1 190.0651 3.17
191.0731 C14H9N+ 1 191.073 0.99
191.0853 C15H11+ 1 191.0855 -0.94
192.0809 C14H10N+ 1 192.0808 0.51
193.0889 C14H11N+ 1 193.0886 1.37
195.0678 C13H9NO+ 1 195.0679 -0.1
196.0757 C13H10NO+ 1 196.0757 -0.1
202.077 C16H10+ 1 202.0777 -3.37
203.0729 C15H9N+ 1 203.073 -0.27
204.0806 C15H10N+ 1 204.0808 -1.02
208.0756 C14H10NO+ 1 208.0757 -0.48
209.0838 C14H11NO+ 1 209.0835 1.34
210.0912 C14H12NO+ 1 210.0913 -0.56
216.0808 C16H10N+ 1 216.0808 0
217.0883 C16H11N+ 1 217.0886 -1.42
218.0963 C16H12N+ 1 218.0964 -0.36
222.0924 C15H12NO+ 1 222.0913 4.61
230.0972 C17H12N+ 1 230.0964 3.37
233.0828 C16H11NO+ 1 233.0835 -3.25
234.0911 C16H12NO+ 1 234.0913 -1.15
236.1071 C16H14NO+ 1 236.107 0.27
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
70.0651 134606.1 999
86.0601 3094.1 22
88.0755 1511.6 11
91.0543 18375.3 136
94.0652 1690 12
103.0541 1503.4 11
104.0495 2496.4 18
105.0699 4651.5 34
108.0807 1705.1 12
115.0543 8678.8 64
116.062 3500.6 25
117.0699 16243 120
118.0648 2135.9 15
120.0807 2463.7 18
121.0887 1488.9 11
128.0494 3378.8 25
128.0622 1272 9
129.0699 4735.1 35
130.0652 10198.2 75
131.0856 6438.5 47
132.0445 15502.2 115
132.0806 2339.4 17
134.0596 1530.9 11
134.0965 5082.4 37
144.0807 1522.3 11
146.06 10563.8 78
146.0966 3840.7 28
148.1123 2835.9 21
152.0623 1287.7 9
154.0656 1398 10
158.0603 5739.7 42
165.07 2829.8 21
166.0648 2493.5 18
167.0729 8132.9 60
168.0804 1836.8 13
177.0574 5051.9 37
178.0651 5825.1 43
180.0809 7233 53
183.0682 2407.9 17
184.0759 1462.8 10
190.0657 3752.1 27
191.0731 1808.5 13
191.0853 2823.9 20
192.0809 3872 28
193.0889 3097.5 22
195.0678 43630.6 323
196.0757 13623.5 101
202.077 1217 9
203.0729 9826.7 72
204.0806 2685.6 19
208.0756 9267.1 68
209.0838 1442.2 10
210.0912 12054.7 89
216.0808 3181.4 23
217.0883 8404.7 62
218.0963 9160.1 67
222.0924 2199.7 16
230.0972 1336.9 9
233.0828 1117.4 8
234.0911 1718.8 12
236.1071 14244.5 105
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