ACCESSION: MSBNK-NaToxAq-NA003574
RECORD_TITLE: Gelsemine; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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$SPLASH: splash10-00di-7930000000-5632da434add908e36a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.09
79.0542 C6H7+ 1 79.0542 -0.06
86.06 C4H8NO+ 1 86.06 -0.14
88.0757 C4H10NO+ 1 88.0757 0.61
91.0543 C7H7+ 1 91.0542 0.38
94.0651 C6H8N+ 1 94.0651 -0.22
103.0542 C8H7+ 1 103.0542 -0.7
104.0494 C7H6N+ 1 104.0495 -0.88
105.0699 C8H9+ 1 105.0699 0.34
106.0651 C7H8N+ 1 106.0651 -0.2
108.0806 C7H10N+ 1 108.0808 -1.31
115.0543 C9H7+ 1 115.0542 0.77
116.0619 C9H8+ 1 116.0621 -1.19
117.0699 C9H9+ 1 117.0699 -0.07
118.0653 C8H8N+ 1 118.0651 1.13
120.081 C8H10N+ 1 120.0808 2.02
121.0886 C8H11N+ 1 121.0886 0.37
128.0497 C9H6N+ 1 128.0495 1.64
129.0697 C10H9+ 1 129.0699 -0.99
130.0651 C9H8N+ 1 130.0651 0.1
131.0856 C10H11+ 1 131.0855 0.78
132.0444 C8H6NO+ 1 132.0444 0.4
132.0804 C9H10N+ 1 132.0808 -2.67
134.0596 C8H8NO+ 1 134.06 -3.01
134.0964 C9H12N+ 1 134.0964 -0.23
144.0807 C10H10N+ 1 144.0808 -0.37
146.06 C9H8NO+ 1 146.06 -0.01
146.0963 C10H12N+ 1 146.0964 -0.7
148.1119 C10H14N+ 1 148.1121 -0.91
154.0652 C11H8N+ 1 154.0651 0.55
158.0603 C10H8NO+ 1 158.06 1.53
160.1124 C11H14N+ 1 160.1121 2.31
165.0699 C13H9+ 1 165.0699 0.24
166.0649 C12H8N+ 1 166.0651 -1.4
167.0731 C12H9N+ 1 167.073 0.79
168.0802 C12H10N+ 1 168.0808 -3.3
177.0571 C13H7N+ 1 177.0573 -1.19
178.0651 C13H8N+ 1 178.0651 0.01
180.0808 C13H10N+ 1 180.0808 -0.08
183.0677 C12H9NO+ 1 183.0679 -0.96
184.0752 C12H10NO+ 1 184.0757 -2.53
190.0648 C14H8N+ 1 190.0651 -1.89
191.0739 C14H9N+ 1 191.073 4.83
191.0851 C15H11+ 1 191.0855 -2.37
192.0807 C14H10N+ 1 192.0808 -0.53
193.0881 C14H11N+ 1 193.0886 -2.66
195.0679 C13H9NO+ 1 195.0679 0.14
196.0756 C13H10NO+ 1 196.0757 -0.65
202.0776 C16H10+ 1 202.0777 -0.58
203.0729 C15H9N+ 1 203.073 -0.49
208.0757 C14H10NO+ 1 208.0757 0.18
209.0841 C14H11NO+ 1 209.0835 2.73
210.0913 C14H12NO+ 1 210.0913 -0.13
216.0804 C16H10N+ 1 216.0808 -1.56
217.0886 C16H11N+ 1 217.0886 -0.08
218.0965 C16H12N+ 1 218.0964 0.19
220.0765 C15H10NO+ 1 220.0757 3.62
222.0912 C15H12NO+ 1 222.0913 -0.82
230.0966 C17H12N+ 1 230.0964 0.66
233.0841 C16H11NO+ 1 233.0835 2.57
234.0917 C16H12NO+ 1 234.0913 1.39
236.1069 C16H14NO+ 1 236.107 -0.18
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
70.0651 169151 999
79.0542 2088.6 12
86.06 4831.8 28
88.0757 2618.9 15
91.0543 19553 115
94.0651 3263.8 19
103.0542 1934.3 11
104.0494 1720.1 10
105.0699 4378 25
106.0651 1319.4 7
108.0806 1836.7 10
115.0543 7453.5 44
116.0619 4376 25
117.0699 16948.1 100
118.0653 1279.9 7
120.081 3035 17
121.0886 1320.7 7
128.0497 3490.7 20
129.0697 3699.4 21
130.0651 9610.3 56
131.0856 10262.4 60
132.0444 16039.9 94
132.0804 1148.6 6
134.0596 1511.9 8
134.0964 6115.3 36
144.0807 1342.5 7
146.06 12603.8 74
146.0963 5819.2 34
148.1119 2861.6 16
154.0652 2097 12
158.0603 8892.1 52
160.1124 1895.9 11
165.0699 2982.2 17
166.0649 1519.6 8
167.0731 5437.6 32
168.0802 1181.1 6
177.0571 3366.5 19
178.0651 6720.2 39
180.0808 5398.3 31
183.0677 3281.2 19
184.0752 3509.4 20
190.0648 2375.2 14
191.0739 1271.3 7
191.0851 2491.5 14
192.0807 3030.8 17
193.0881 1674.6 9
195.0679 47226.3 278
196.0756 12668.6 74
202.0776 1341.1 7
203.0729 9730 57
208.0757 11171.1 65
209.0841 1740.1 10
210.0913 15399.9 90
216.0804 1445.1 8
217.0886 8045.1 47
218.0965 14424.4 85
220.0765 3176.5 18
222.0912 2902 17
230.0966 1998.1 11
233.0841 1295.1 7
234.0917 2325.9 13
236.1069 23958.3 141
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