ACCESSION: MSBNK-NaToxAq-NA003211
RECORD_TITLE: Gelsemine; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$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$SPLASH: splash10-00di-8950000000-f4a9c15a9742e289f902
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.65
86.06 C4H8NO+ 1 86.06 -0.13
88.0757 C4H10NO+ 1 88.0757 -0.1
91.0542 C7H7+ 1 91.0542 -0.05
93.0699 C7H9+ 1 93.0699 0.49
94.0653 C6H8N+ 1 94.0651 1.71
96.0805 C6H10N+ 1 96.0808 -2.39
105.0698 C8H9+ 1 105.0699 -0.44
108.0807 C7H10N+ 1 108.0808 -0.67
115.0542 C9H7+ 1 115.0542 -0.34
116.0617 C9H8+ 1 116.0621 -2.82
117.0699 C9H9+ 1 117.0699 -0.18
118.0646 C8H8N+ 1 118.0651 -4.73
119.0857 C9H11+ 1 119.0855 1.38
120.0808 C8H10N+ 1 120.0808 0.52
129.0699 C10H9+ 1 129.0699 0.54
130.0652 C9H8N+ 1 130.0651 0.8
131.0855 C10H11+ 1 131.0855 -0.51
132.0444 C8H6NO+ 1 132.0444 0.27
132.0809 C9H10N+ 1 132.0808 1.02
134.0602 C8H8NO+ 1 134.06 0.95
134.0965 C9H12N+ 1 134.0964 0.66
135.1041 C9H13N+ 1 135.1043 -1.38
141.0696 C11H9+ 1 141.0699 -2.03
146.0601 C9H8NO+ 1 146.06 0.38
146.0965 C10H12N+ 1 146.0964 0.63
147.1039 C10H13N+ 1 147.1043 -2.39
148.1121 C10H14N+ 1 148.1121 -0.12
150.0917 C9H12NO+ 1 150.0913 2.27
158.0601 C10H8NO+ 1 158.06 0.06
159.0806 C11H11O+ 1 159.0804 0.71
160.1122 C11H14N+ 1 160.1121 0.67
162.1278 C11H16N+ 1 162.1277 0.47
165.0696 C13H9+ 1 165.0699 -1.61
172.0757 C11H10NO+ 1 172.0757 0.12
176.1063 C11H14NO+ 1 176.107 -4.11
178.0654 C13H8N+ 1 178.0651 1.71
180.0807 C13H10N+ 1 180.0808 -0.58
182.0603 C12H8NO+ 1 182.06 1.33
183.068 C12H9NO+ 1 183.0679 0.82
184.0757 C12H10NO+ 1 184.0757 0
190.123 C12H16NO+ 1 190.1226 1.96
191.0857 C15H11+ 1 191.0855 1
191.1305 C12H17NO+ 1 191.1305 0.43
192.0808 C14H10N+ 1 192.0808 -0.1
193.0887 C14H11N+ 1 193.0886 0.54
195.0678 C13H9NO+ 1 195.0679 -0.2
196.0757 C13H10NO+ 1 196.0757 0.19
203.0728 C15H9N+ 1 203.073 -0.86
204.0802 C15H10N+ 1 204.0808 -2.65
208.0755 C14H10NO+ 1 208.0757 -0.81
208.1122 C15H14N+ 1 208.1121 0.84
209.0833 C14H11NO+ 1 209.0835 -1.25
210.0913 C14H12NO+ 1 210.0913 -0.37
217.0883 C16H11N+ 1 217.0886 -1.2
218.0964 C16H12N+ 1 218.0964 -0.22
220.0754 C15H10NO+ 1 220.0757 -1.43
220.1121 C16H14N+ 1 220.1121 -0.02
222.0915 C15H12NO+ 1 222.0913 0.77
230.0964 C17H12N+ 1 230.0964 -0.18
233.084 C16H11NO+ 1 233.0835 2.03
234.0911 C16H12NO+ 1 234.0913 -1.11
236.107 C16H14NO+ 1 236.107 0.01
238.1226 C16H16NO+ 1 238.1226 -0.24
246.0912 C17H12NO+ 1 246.0913 -0.74
248.1077 C17H14NO+ 1 248.107 2.66
262.1223 C18H16NO+ 1 262.1226 -1.32
274.1231 C19H16NO+ 1 274.1226 1.5
323.1755 C20H23N2O2+ 1 323.1754 0.29
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
70.0651 220432.1 999
86.06 10197.6 46
88.0757 5886.1 26
91.0542 10979.1 49
93.0699 1978.4 8
94.0653 3610.5 16
96.0805 1221.3 5
105.0698 6560.9 29
108.0807 1874.4 8
115.0542 4406.2 19
116.0617 2055.8 9
117.0699 25792.4 116
118.0646 1433.7 6
119.0857 1666 7
120.0808 2576.7 11
129.0699 3263.7 14
130.0652 4255.5 19
131.0855 26075 118
132.0444 14287.2 64
132.0809 1433.1 6
134.0602 2592.2 11
134.0965 7396.4 33
135.1041 1937.6 8
141.0696 1575.8 7
146.0601 22061.5 99
146.0965 3621.9 16
147.1039 1808.7 8
148.1121 5194.7 23
150.0917 1983.2 8
158.0601 16701.8 75
159.0806 5575.1 25
160.1122 2315.6 10
162.1278 4099 18
165.0696 1106.7 5
172.0757 2221.9 10
176.1063 1351.9 6
178.0654 2545.8 11
180.0807 2827.3 12
182.0603 1237.6 5
183.068 3197.5 14
184.0757 4757 21
190.123 2670.9 12
191.0857 1385.2 6
191.1305 1930.9 8
192.0808 1194.4 5
193.0887 1336 6
195.0678 52744.2 239
196.0757 24253.6 109
203.0728 3436.9 15
204.0802 978.4 4
208.0755 11739.4 53
208.1122 1558.1 7
209.0833 2036.5 9
210.0913 23888 108
217.0883 3779.9 17
218.0964 16092.7 72
220.0754 1275 5
220.1121 1890.3 8
222.0915 4068.6 18
230.0964 2074.2 9
233.084 1956.2 8
234.0911 2359.2 10
236.107 82005.8 371
238.1226 9292.1 42
246.0912 1195.1 5
248.1077 2046.4 9
262.1223 2100.6 9
274.1231 1252 5
323.1755 11528.2 52
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