ACCESSION: MSBNK-NaToxAq-NA003210
RECORD_TITLE: Gelsemine; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$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 1.781 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 323.1753
MS$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$SPLASH: splash10-00di-8961000000-df50828e0593d08e5d8d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.65
86.06 C4H8NO+ 1 86.06 -0.31
88.0757 C4H10NO+ 1 88.0757 0.16
91.0542 C7H7+ 1 91.0542 -0.3
93.0698 C7H9+ 1 93.0699 -0.57
94.0651 C6H8N+ 1 94.0651 -0.56
105.0698 C8H9+ 1 105.0699 -0.52
108.0803 C7H10N+ 1 108.0808 -4.2
109.0887 C7H11N+ 1 109.0886 1.02
115.0542 C9H7+ 1 115.0542 -0.54
116.0623 C9H8+ 1 116.0621 2.04
117.0698 C9H9+ 1 117.0699 -0.25
120.0803 C8H10N+ 1 120.0808 -3.87
122.0969 C8H12N+ 1 122.0964 4.21
129.0697 C10H9+ 1 129.0699 -1.23
130.0654 C9H8N+ 1 130.0651 1.97
131.0855 C10H11+ 1 131.0855 -0.05
132.0444 C8H6NO+ 1 132.0444 0.04
132.0805 C9H10N+ 1 132.0808 -1.76
134.0597 C8H8NO+ 1 134.06 -2.8
134.0963 C9H12N+ 1 134.0964 -0.59
135.1044 C9H13N+ 1 135.1043 1.22
141.0702 C11H9+ 1 141.0699 2.41
146.06 C9H8NO+ 1 146.06 -0.04
146.0964 C10H12N+ 1 146.0964 -0.2
147.1043 C10H13N+ 1 147.1043 0.1
148.112 C10H14N+ 1 148.1121 -0.63
150.0909 C9H12NO+ 1 150.0913 -2.61
158.0601 C10H8NO+ 1 158.06 0.06
159.0803 C11H11O+ 1 159.0804 -0.63
160.1116 C11H14N+ 1 160.1121 -2.67
162.1276 C11H16N+ 1 162.1277 -0.94
170.0599 C11H8NO+ 1 170.06 -0.87
172.0758 C11H10NO+ 1 172.0757 0.65
178.065 C13H8N+ 1 178.0651 -0.94
180.0811 C13H10N+ 1 180.0808 1.71
183.0675 C12H9NO+ 1 183.0679 -2.01
184.0757 C12H10NO+ 1 184.0757 0.16
190.1224 C12H16NO+ 1 190.1226 -1.49
191.1309 C12H17NO+ 1 191.1305 2.03
195.0678 C13H9NO+ 1 195.0679 -0.28
196.0757 C13H10NO+ 1 196.0757 0.03
206.096 C15H12N+ 1 206.0964 -2.19
208.0757 C14H10NO+ 1 208.0757 -0.08
208.1114 C15H14N+ 1 208.1121 -3.05
210.0913 C14H12NO+ 1 210.0913 -0.08
217.0892 C16H11N+ 1 217.0886 2.87
218.0964 C16H12N+ 1 218.0964 -0.29
220.0757 C15H10NO+ 1 220.0757 -0.12
220.1116 C16H14N+ 1 220.1121 -2.37
222.0917 C15H12NO+ 1 222.0913 1.74
233.0825 C16H11NO+ 1 233.0835 -4.32
234.0911 C16H12NO+ 1 234.0913 -1.11
236.1069 C16H14NO+ 1 236.107 -0.25
238.1225 C16H16NO+ 1 238.1226 -0.43
244.1117 C18H14N+ 1 244.1121 -1.55
248.1078 C17H14NO+ 1 248.107 3.22
251.1173 C16H15N2O+ 1 251.1179 -2.37
262.1225 C18H16NO+ 1 262.1226 -0.51
274.1219 C19H16NO+ 1 274.1226 -2.73
323.1755 C20H23N2O2+ 1 323.1754 0.2
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
70.0651 222798.3 999
86.06 13055.1 58
88.0757 7853 35
91.0542 7735.1 34
93.0698 2400.3 10
94.0651 2945.2 13
105.0698 5639.1 25
108.0803 1632.9 7
109.0887 1863.3 8
115.0542 2168 9
116.0623 1279.3 5
117.0698 25460.8 114
120.0803 2115.1 9
122.0969 1298.6 5
129.0697 4577.1 20
130.0654 3293 14
131.0855 25657.2 115
132.0444 13910.5 62
132.0805 1449.8 6
134.0597 1961 8
134.0963 8929.8 40
135.1044 2347.1 10
141.0702 1627.7 7
146.06 24672.8 110
146.0964 3751.4 16
147.1043 2814.5 12
148.112 5565.3 24
150.0909 1881.9 8
158.0601 18870.6 84
159.0803 8425.4 37
160.1116 2328.5 10
162.1276 4431 19
170.0599 1378.9 6
172.0758 2582.7 11
178.065 2575.3 11
180.0811 1577.9 7
183.0675 2681.8 12
184.0757 5712.4 25
190.1224 3059.4 13
191.1309 2956.5 13
195.0678 38383.3 172
196.0757 21681.4 97
206.096 1241.5 5
208.0757 13464.5 60
208.1114 1663.3 7
210.0913 24562 110
217.0892 1963.5 8
218.0964 17728 79
220.0757 1817.6 8
220.1116 1784 7
222.0917 3439.4 15
233.0825 2389 10
234.0911 2876.6 12
236.1069 102024.2 457
238.1225 16126.9 72
244.1117 1338.4 6
248.1078 2593.9 11
251.1173 1952.4 8
262.1225 3745.4 16
274.1219 1594.5 7
323.1755 32804.8 147
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