ACCESSION: MSBNK-NaToxAq-NA003576
RECORD_TITLE: Gelsemine; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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$SPLASH: splash10-00di-6920000000-0c73834e2da74eeebd60
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.52
79.0541 C6H7+ 1 79.0542 -1.41
86.0602 C4H8NO+ 1 86.06 1.46
91.0542 C7H7+ 1 91.0542 0.13
94.0654 C6H8N+ 1 94.0651 3.03
103.054 C8H7+ 1 103.0542 -2.03
104.0495 C7H6N+ 1 104.0495 0.37
105.0699 C8H9+ 1 105.0699 -0.17
106.0648 C7H8N+ 1 106.0651 -3.15
108.0807 C7H10N+ 1 108.0808 -0.25
115.0543 C9H7+ 1 115.0542 0.24
116.0621 C9H8+ 1 116.0621 0.71
117.0698 C9H9+ 1 117.0699 -0.33
118.065 C8H8N+ 1 118.0651 -1.13
120.0807 C8H10N+ 1 120.0808 -0.97
128.0495 C9H6N+ 1 128.0495 0.45
128.0622 C10H8+ 1 128.0621 1.26
129.07 C10H9+ 1 129.0699 0.66
130.065 C9H8N+ 1 130.0651 -0.61
131.0854 C10H11+ 1 131.0855 -1.32
132.0444 C8H6NO+ 1 132.0444 -0.18
132.0808 C9H10N+ 1 132.0808 -0.13
134.0964 C9H12N+ 1 134.0964 0.11
144.0803 C10H10N+ 1 144.0808 -3.55
146.0601 C9H8NO+ 1 146.06 0.3
146.0964 C10H12N+ 1 146.0964 -0.28
148.1115 C10H14N+ 1 148.1121 -3.79
154.0654 C11H8N+ 1 154.0651 1.64
158.0599 C10H8NO+ 1 158.06 -1.07
165.0701 C13H9+ 1 165.0699 1.26
166.0651 C12H8N+ 1 166.0651 0.07
167.0729 C12H9N+ 1 167.073 -0.03
168.0806 C12H10N+ 1 168.0808 -1.12
177.0572 C13H7N+ 1 177.0573 -0.84
178.065 C13H8N+ 1 178.0651 -0.93
180.0807 C13H10N+ 1 180.0808 -0.25
183.0677 C12H9NO+ 1 183.0679 -0.87
184.0749 C12H10NO+ 1 184.0757 -4.44
190.0649 C14H8N+ 1 190.0651 -1.24
191.0863 C15H11+ 1 191.0855 3.93
192.0806 C14H10N+ 1 192.0808 -0.76
193.0886 C14H11N+ 1 193.0886 -0.05
195.0678 C13H9NO+ 1 195.0679 -0.17
196.0756 C13H10NO+ 1 196.0757 -0.33
203.0729 C15H9N+ 1 203.073 -0.34
204.08 C15H10N+ 1 204.0808 -3.86
208.0755 C14H10NO+ 1 208.0757 -0.7
210.0912 C14H12NO+ 1 210.0913 -0.49
216.0809 C16H10N+ 1 216.0808 0.7
217.0883 C16H11N+ 1 217.0886 -1.49
218.0961 C16H12N+ 1 218.0964 -1.55
220.0761 C15H10NO+ 1 220.0757 2.03
234.0919 C16H12NO+ 1 234.0913 2.23
236.1066 C16H14NO+ 1 236.107 -1.6
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
70.0651 136398.3 999
79.0541 1939 14
86.0602 2984 21
91.0542 18897.7 138
94.0654 2096.8 15
103.054 1402.4 10
104.0495 3334.9 24
105.0699 4471.8 32
106.0648 1663.6 12
108.0807 2386 17
115.0543 12140.2 88
116.0621 3964.8 29
117.0698 11227.7 82
118.065 2385.6 17
120.0807 3568.5 26
128.0495 5061.8 37
128.0622 1573.4 11
129.07 3136.2 22
130.065 10807.3 79
131.0854 5936.3 43
132.0444 17074.3 125
132.0808 1364.1 9
134.0964 3492.4 25
144.0803 1404.6 10
146.0601 8861.5 64
146.0964 4533.5 33
148.1115 2320.9 16
154.0654 1649 12
158.0599 4829.5 35
165.0701 3801.6 27
166.0651 2678.1 19
167.0729 10573.8 77
168.0806 2374.9 17
177.0572 6264.7 45
178.065 6885.5 50
180.0807 6862.7 50
183.0677 2194.3 16
184.0749 1195.2 8
190.0649 3580.2 26
191.0863 2670.9 19
192.0806 4468.6 32
193.0886 1967.6 14
195.0678 40915.8 299
196.0756 13359.6 97
203.0729 8149.5 59
204.08 2942.8 21
208.0755 9097.4 66
210.0912 8656.3 63
216.0809 2783.9 20
217.0883 8161.5 59
218.0961 6500.6 47
220.0761 2391.8 17
234.0919 2003.3 14
236.1066 6307.6 46
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