ACCESSION: MSBNK-NaToxAq-NA002832
RECORD_TITLE: Gelsemine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2020.02.21
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50% (nominal)
AC$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 1.783 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 323.1752
MS$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$SPLASH: splash10-00di-7469000000-ea0bb01cda26a441e995
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.065 C4H8N+ 1 70.0651 -1.09
81.0335 C5H5O+ 1 81.0335 0.32
86.06 C4H8NO+ 1 86.06 0.08
88.0756 C4H10NO+ 1 88.0757 -0.66
91.0543 C7H7+ 1 91.0542 0.65
93.0699 C7H9+ 1 93.0699 0.11
94.065 C6H8N+ 1 94.0651 -1.25
96.0812 C6H10N+ 1 96.0808 3.92
105.0701 C8H9+ 1 105.0699 1.89
117.0698 C9H9+ 1 117.0699 -0.29
129.0698 C10H9+ 1 129.0699 -0.24
131.0855 C10H11+ 1 131.0855 -0.24
132.0444 C8H6NO+ 1 132.0444 -0.03
134.0601 C8H8NO+ 1 134.06 0.66
134.0964 C9H12N+ 1 134.0964 0.02
135.1038 C9H13N+ 1 135.1043 -3.14
146.06 C9H8NO+ 1 146.06 -0.11
148.1118 C10H14N+ 1 148.1121 -2.04
158.0601 C10H8NO+ 1 158.06 0.08
159.0804 C11H11O+ 1 159.0804 -0.23
160.1114 C11H14N+ 1 160.1121 -3.98
162.1278 C11H16N+ 1 162.1277 0.38
165.1151 C10H15NO+ 1 165.1148 1.9
172.0755 C11H10NO+ 1 172.0757 -1.34
184.0756 C12H10NO+ 1 184.0757 -0.51
190.1225 C12H16NO+ 1 190.1226 -0.53
191.1307 C12H17NO+ 1 191.1305 1.4
195.0678 C13H9NO+ 1 195.0679 -0.43
196.0757 C13H10NO+ 1 196.0757 0.12
208.0758 C14H10NO+ 1 208.0757 0.71
210.0913 C14H12NO+ 1 210.0913 -0.24
210.1276 C15H16N+ 1 210.1277 -0.71
218.0964 C16H12N+ 1 218.0964 -0.22
222.0916 C15H12NO+ 1 222.0913 1.04
234.0903 C16H12NO+ 1 234.0913 -4.44
236.1069 C16H14NO+ 1 236.107 -0.26
238.1225 C16H16NO+ 1 238.1226 -0.7
248.1068 C17H14NO+ 1 248.107 -0.87
262.1229 C18H16NO+ 1 262.1226 1.16
264.1385 C18H18NO+ 1 264.1383 0.71
274.1227 C19H16NO+ 1 274.1226 0.33
279.1489 C18H19N2O+ 1 279.1492 -0.87
292.1329 C19H18NO2+ 1 292.1332 -0.96
293.1654 C19H21N2O+ 1 293.1648 1.99
305.1644 C20H21N2O+ 1 305.1648 -1.4
323.1754 C20H23N2O2+ 1 323.1754 -0.02
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
70.065 192081.5 676
81.0335 1615.2 5
86.06 16277.6 57
88.0756 9910 34
91.0543 2321.7 8
93.0699 1848.1 6
94.065 1398.4 4
96.0812 1194.8 4
105.0701 3720 13
117.0698 16223.1 57
129.0698 1638.1 5
131.0855 20314.7 71
132.0444 6411.2 22
134.0601 1722.2 6
134.0964 4209.7 14
135.1038 1370.6 4
146.06 14006.7 49
148.1118 3059.4 10
158.0601 9855.9 34
159.0804 16738.2 58
160.1114 1730.1 6
162.1278 4643.7 16
165.1151 1273.7 4
172.0755 2388.2 8
184.0756 3870.3 13
190.1225 6303.9 22
191.1307 4785.6 16
195.0678 14936.8 52
196.0757 13251.2 46
208.0758 2535 8
210.0913 17429.5 61
210.1276 1709.2 6
218.0964 3585 12
222.0916 2004.5 7
234.0903 1617.6 5
236.1069 114130.5 402
238.1225 30698.7 108
248.1068 3089.8 10
262.1229 5943.5 20
264.1385 2378.3 8
274.1227 4318.9 15
279.1489 1564.8 5
292.1329 3536.4 12
293.1654 2947.7 10
305.1644 2284.6 8
323.1754 283552.9 999
//
