ACCESSION: MSBNK-NaToxAq-NA003578
RECORD_TITLE: Gelsemine; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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$SPLASH: splash10-00di-5910000000-dae465e9f6340abeea9c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.09
77.0386 C6H5+ 1 77.0386 0.81
79.0542 C6H7+ 1 79.0542 0.04
86.0599 C4H8NO+ 1 86.06 -1.56
91.0543 C7H7+ 1 91.0542 0.55
94.0652 C6H8N+ 1 94.0651 0.35
103.0542 C8H7+ 1 103.0542 -0.18
104.0495 C7H6N+ 1 104.0495 0.66
105.07 C8H9+ 1 105.0699 0.92
106.0649 C7H8N+ 1 106.0651 -1.86
108.0809 C7H10N+ 1 108.0808 1.44
115.0543 C9H7+ 1 115.0542 0.44
116.0621 C9H8+ 1 116.0621 0.58
117.0699 C9H9+ 1 117.0699 0.06
118.065 C8H8N+ 1 118.0651 -1.39
120.081 C8H10N+ 1 120.0808 2.15
128.0495 C9H6N+ 1 128.0495 -0.03
128.062 C10H8+ 1 128.0621 -0.53
129.0701 C10H9+ 1 129.0699 1.61
130.0652 C9H8N+ 1 130.0651 0.68
131.0856 C10H11+ 1 131.0855 0.43
132.0444 C8H6NO+ 1 132.0444 -0.06
132.0809 C9H10N+ 1 132.0808 1.14
134.0966 C9H12N+ 1 134.0964 1.25
146.0601 C9H8NO+ 1 146.06 0.72
146.0966 C10H12N+ 1 146.0964 1.39
152.0622 C12H8+ 1 152.0621 1.16
154.0644 C11H8N+ 1 154.0651 -4.8
160.1125 C11H14N+ 1 160.1121 2.69
165.0702 C13H9+ 1 165.0699 1.91
166.0651 C12H8N+ 1 166.0651 -0.39
167.0729 C12H9N+ 1 167.073 -0.4
168.0806 C12H10N+ 1 168.0808 -0.94
177.0573 C13H7N+ 1 177.0573 0.19
178.0653 C13H8N+ 1 178.0651 0.79
180.0808 C13H10N+ 1 180.0808 -0.08
183.0686 C12H9NO+ 1 183.0679 4.13
190.065 C14H8N+ 1 190.0651 -0.92
191.0728 C14H9N+ 1 191.073 -0.68
191.0852 C15H11+ 1 191.0855 -1.5
192.0809 C14H10N+ 1 192.0808 0.67
193.0884 C14H11N+ 1 193.0886 -1.16
195.0678 C13H9NO+ 1 195.0679 -0.25
196.0756 C13H10NO+ 1 196.0757 -0.33
202.0781 C16H10+ 1 202.0777 1.84
203.073 C15H9N+ 1 203.073 0.33
204.0805 C15H10N+ 1 204.0808 -1.25
208.0759 C14H10NO+ 1 208.0757 1.21
210.0914 C14H12NO+ 1 210.0913 0.16
216.08 C16H10N+ 1 216.0808 -3.68
217.0884 C16H11N+ 1 217.0886 -0.92
218.0962 C16H12N+ 1 218.0964 -0.99
220.0752 C15H10NO+ 1 220.0757 -2.13
222.0913 C15H12NO+ 1 222.0913 0
236.1077 C16H14NO+ 1 236.107 3.12
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
70.0651 97571.3 999
77.0386 1602.5 16
79.0542 1969.9 20
86.0599 2283.3 23
91.0543 20693.7 211
94.0652 1915.2 19
103.0542 3222.5 32
104.0495 3886.8 39
105.07 2876.1 29
106.0649 2218.3 22
108.0809 1291.6 13
115.0543 13040.2 133
116.0621 5346.5 54
117.0699 9028.5 92
118.065 1822.9 18
120.081 3472.3 35
128.0495 6896.7 70
128.062 1832.5 18
129.0701 2075.5 21
130.0652 10789 110
131.0856 2458.6 25
132.0444 11329.4 115
132.0809 1567.9 16
134.0966 3547.7 36
146.0601 5478.4 56
146.0966 2742.8 28
152.0622 2320 23
154.0644 2783.8 28
160.1125 1039 10
165.0702 6251.6 64
166.0651 4068.4 41
167.0729 16050 164
168.0806 1856.9 19
177.0573 5417.4 55
178.0653 5916.1 60
180.0808 6443.5 65
183.0686 1471.7 15
190.065 4607.2 47
191.0728 2838.7 29
191.0852 1356.3 13
192.0809 2104.2 21
193.0884 2696.6 27
195.0678 26525.6 271
196.0756 7732.9 79
202.0781 1240 12
203.073 8584.5 87
204.0805 3540 36
208.0759 4260.9 43
210.0914 3957.9 40
216.08 3398.3 34
217.0884 6461.4 66
218.0962 2618.7 26
220.0752 2933 30
222.0913 1138.9 11
236.1077 2636.1 26
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