ACCESSION: MSBNK-NaToxAq-NA003577
RECORD_TITLE: Gelsemine; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$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$SPLASH: splash10-00di-5920000000-ffc94da70c822132714d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 0.24
77.0387 C6H5+ 1 77.0386 1.11
79.0543 C6H7+ 1 79.0542 0.42
86.06 C4H8NO+ 1 86.06 -0.05
91.0543 C7H7+ 1 91.0542 0.38
103.0543 C8H7+ 1 103.0542 0.78
104.0494 C7H6N+ 1 104.0495 -0.88
105.0699 C8H9+ 1 105.0699 0.41
108.0807 C7H10N+ 1 108.0808 -0.25
115.0542 C9H7+ 1 115.0542 0.18
116.0621 C9H8+ 1 116.0621 0.78
117.07 C9H9+ 1 117.0699 0.78
118.0652 C8H8N+ 1 118.0651 0.68
120.0809 C8H10N+ 1 120.0808 0.88
128.0494 C9H6N+ 1 128.0495 -0.51
128.0618 C10H8+ 1 128.0621 -1.72
129.0699 C10H9+ 1 129.0699 -0.05
130.0652 C9H8N+ 1 130.0651 0.57
131.0856 C10H11+ 1 131.0855 0.89
132.0445 C8H6NO+ 1 132.0444 0.52
132.0807 C9H10N+ 1 132.0808 -0.59
134.0966 C9H12N+ 1 134.0964 1.36
144.0805 C10H10N+ 1 144.0808 -1.96
146.0601 C9H8NO+ 1 146.06 0.51
146.0964 C10H12N+ 1 146.0964 -0.07
152.0621 C12H8+ 1 152.0621 0.36
154.0652 C11H8N+ 1 154.0651 0.26
158.06 C10H8NO+ 1 158.06 -0.01
165.0699 C13H9+ 1 165.0699 -0.04
166.065 C12H8N+ 1 166.0651 -0.85
167.0731 C12H9N+ 1 167.073 0.7
168.0807 C12H10N+ 1 168.0808 -0.58
177.0573 C13H7N+ 1 177.0573 0.28
178.0649 C13H8N+ 1 178.0651 -1.36
180.081 C13H10N+ 1 180.0808 1.02
183.0676 C12H9NO+ 1 183.0679 -1.37
184.0753 C12H10NO+ 1 184.0757 -2.03
190.065 C14H8N+ 1 190.0651 -0.52
191.0854 C15H11+ 1 191.0855 -0.86
192.0805 C14H10N+ 1 192.0808 -1.4
193.0889 C14H11N+ 1 193.0886 1.45
195.0679 C13H9NO+ 1 195.0679 0.14
196.0758 C13H10NO+ 1 196.0757 0.44
203.073 C15H9N+ 1 203.073 0.33
204.0812 C15H10N+ 1 204.0808 1.89
208.0756 C14H10NO+ 1 208.0757 -0.33
210.0914 C14H12NO+ 1 210.0913 0.38
216.0809 C16H10N+ 1 216.0808 0.7
217.0887 C16H11N+ 1 217.0886 0.41
218.0961 C16H12N+ 1 218.0964 -1.55
220.0762 C15H10NO+ 1 220.0757 2.37
222.0912 C15H12NO+ 1 222.0913 -0.62
236.1072 C16H14NO+ 1 236.107 0.73
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
70.0651 115558.7 999
77.0387 1422.2 12
79.0543 1336.5 11
86.06 1687.7 14
91.0543 20265.1 175
103.0543 3553.3 30
104.0494 3955.8 34
105.0699 3554.2 30
108.0807 1556.3 13
115.0542 11716.4 101
116.0621 4619.4 39
117.07 11190.9 96
118.0652 2425.3 20
120.0809 3355.9 29
128.0494 4799.2 41
128.0618 1353.1 11
129.0699 3627.1 31
130.0652 10902.6 94
131.0856 3105.5 26
132.0445 13846.3 119
132.0807 2153.1 18
134.0966 2799.1 24
144.0805 1237.9 10
146.0601 6589.5 56
146.0964 3210.2 27
152.0621 2499.7 21
154.0652 2263.2 19
158.06 4106.5 35
165.0699 5663 48
166.065 4646.4 40
167.0731 15944.2 137
168.0807 1849.3 15
177.0573 5878.5 50
178.0649 7928.4 68
180.081 7513.6 64
183.0676 1308.1 11
184.0753 1159.2 10
190.065 5221.8 45
191.0854 1327.8 11
192.0805 3279.7 28
193.0889 3052.9 26
195.0679 34771.2 300
196.0758 9586.2 82
203.073 10124.4 87
204.0812 3305.2 28
208.0756 5799.6 50
210.0914 6464.7 55
216.0809 3410.9 29
217.0887 9897 85
218.0961 5398.5 46
220.0762 2256.3 19
222.0912 1946 16
236.1072 3358.4 29
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