ACCESSION: MSBNK-NaToxAq-NA003209
RECORD_TITLE: Gelsemine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$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$SPLASH: splash10-00di-9772000000-154bec5ebae62c21157b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.32
86.0601 C4H8NO+ 1 86.06 0.22
88.0757 C4H10NO+ 1 88.0757 0.07
91.0542 C7H7+ 1 91.0542 -0.55
93.0697 C7H9+ 1 93.0699 -1.72
94.0653 C6H8N+ 1 94.0651 2.36
96.081 C6H10N+ 1 96.0808 2.05
105.0699 C8H9+ 1 105.0699 0.43
108.0808 C7H10N+ 1 108.0808 0.03
109.0886 C7H11N+ 1 109.0886 -0.45
117.0699 C9H9+ 1 117.0699 0.21
119.0853 C9H11+ 1 119.0855 -2.21
120.0807 C8H10N+ 1 120.0808 -0.5
121.088 C8H11N+ 1 121.0886 -4.58
122.0962 C8H12N+ 1 122.0964 -1.6
129.0699 C10H9+ 1 129.0699 0.31
130.0656 C9H8N+ 1 130.0651 3.73
131.0856 C10H11+ 1 131.0855 0.3
132.0444 C8H6NO+ 1 132.0444 0.39
134.0598 C8H8NO+ 1 134.06 -1.78
134.0964 C9H12N+ 1 134.0964 -0.25
135.1039 C9H13N+ 1 135.1043 -2.73
141.0701 C11H9+ 1 141.0699 1.65
146.0601 C9H8NO+ 1 146.06 0.38
146.0964 C10H12N+ 1 146.0964 -0.41
147.1041 C10H13N+ 1 147.1043 -1.14
148.112 C10H14N+ 1 148.1121 -0.84
150.0916 C9H12NO+ 1 150.0913 1.55
158.0601 C10H8NO+ 1 158.06 0.35
159.0804 C11H11O+ 1 159.0804 0.04
160.1118 C11H14N+ 1 160.1121 -1.52
162.1278 C11H16N+ 1 162.1277 0.75
172.0758 C11H10NO+ 1 172.0757 0.56
180.0808 C13H10N+ 1 180.0808 0.01
183.0678 C12H9NO+ 1 183.0679 -0.26
184.0757 C12H10NO+ 1 184.0757 -0.17
190.1224 C12H16NO+ 1 190.1226 -1.17
191.1306 C12H17NO+ 1 191.1305 0.67
195.0679 C13H9NO+ 1 195.0679 -0.04
196.0757 C13H10NO+ 1 196.0757 -0.04
208.0759 C14H10NO+ 1 208.0757 0.8
208.1116 C15H14N+ 1 208.1121 -2.46
209.0841 C14H11NO+ 1 209.0835 2.91
210.0913 C14H12NO+ 1 210.0913 -0.23
218.0966 C16H12N+ 1 218.0964 0.97
220.0758 C15H10NO+ 1 220.0757 0.72
220.1119 C16H14N+ 1 220.1121 -0.99
222.0918 C15H12NO+ 1 222.0913 2.08
233.0833 C16H11NO+ 1 233.0835 -1.11
234.091 C16H12NO+ 1 234.0913 -1.3
236.107 C16H14NO+ 1 236.107 0.2
238.1226 C16H16NO+ 1 238.1226 -0.05
248.1063 C17H14NO+ 1 248.107 -2.75
262.1226 C18H16NO+ 1 262.1226 -0.28
274.1225 C19H16NO+ 1 274.1226 -0.39
323.1756 C20H23N2O2+ 1 323.1754 0.58
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
70.0651 249588 999
86.0601 17981 71
88.0757 11082.3 44
91.0542 6365 25
93.0697 1848.3 7
94.0653 1751.4 7
96.081 1432.4 5
105.0699 6094.2 24
108.0808 1870.7 7
109.0886 1947.8 7
117.0699 26133.7 104
119.0853 1704.6 6
120.0807 2398.7 9
121.088 1191.9 4
122.0962 1245 4
129.0699 3489.9 13
130.0656 1705.6 6
131.0856 28696.5 114
132.0444 11083.2 44
134.0598 4046.1 16
134.0964 7227 28
135.1039 1950.8 7
141.0701 1514.2 6
146.0601 23078.5 92
146.0964 3387.4 13
147.1041 2330 9
148.112 5687.6 22
150.0916 1995.2 7
158.0601 18111.3 72
159.0804 13847 55
160.1118 2246.4 8
162.1278 6073.1 24
172.0758 3257.8 13
180.0808 1350.2 5
183.0678 1802.4 7
184.0757 6047.9 24
190.1224 5354.3 21
191.1306 3930 15
195.0679 31371.7 125
196.0757 22680.2 90
208.0759 7779.5 31
208.1116 2955.2 11
209.0841 1441.2 5
210.0913 27853.3 111
218.0966 11503.4 46
220.0758 1393.2 5
220.1119 1601.1 6
222.0918 3187.8 12
233.0833 1334.6 5
234.091 3275.9 13
236.107 131182.9 525
238.1226 24932.5 99
248.1063 3702 14
262.1226 5659.4 22
274.1225 3400 13
323.1756 84499.9 338
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