ACCESSION: MSBNK-NaToxAq-NA003301
RECORD_TITLE: (-)-Strychnine; 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 2322
CH$NAME: (-)-Strychnine
CH$NAME: Strychnine
CH$NAME: (4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H22N2O2
CH$EXACT_MASS: 334.1681
CH$SMILES: c1ccc2c(c1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5
CH$IUPAC: InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1
CH$LINK: CAS
57-24-9
CH$LINK: CHEBI
28973
CH$LINK: KEGG
C06522
CH$LINK: PUBCHEM
CID:441071
CH$LINK: INCHIKEY
QMGVPVSNSZLJIA-FVWCLLPLSA-N
CH$LINK: CHEMSPIDER
389877
CH$LINK: COMPTOX
DTXSID6023600
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.150 min
AC$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$FOCUSED_ION: PRECURSOR_M/Z 335.1754
MS$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: splash10-0019-0966000000-d0b3460c99940f5f06b7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0544 C6H7+ 1 79.0542 1.95
80.0496 C5H6N+ 1 80.0495 2.03
81.07 C6H9+ 1 81.0699 1.84
91.0541 C7H7+ 1 91.0542 -1.14
93.07 C7H9+ 1 93.0699 1.72
94.0649 C6H8N+ 1 94.0651 -2.51
95.0491 C6H7O+ 1 95.0491 -0.58
105.0698 C8H9+ 1 105.0699 -0.44
106.065 C7H8N+ 1 106.0651 -1.06
108.0807 C7H10N+ 1 108.0808 -0.39
118.0654 C8H8N+ 1 118.0651 1.99
121.0649 C8H9O+ 1 121.0648 0.69
122.0601 C7H8NO+ 1 122.06 0.47
124.0757 C7H10NO+ 1 124.0757 0.05
130.0651 C9H8N+ 1 130.0651 -0.38
144.0808 C10H10N+ 1 144.0808 0.24
154.0648 C11H8N+ 1 154.0651 -2.25
156.0808 C11H10N+ 1 156.0808 0.22
168.0808 C12H10N+ 1 168.0808 -0.02
169.0763 C11H9N2+ 1 169.076 1.44
170.0964 C12H12N+ 1 170.0964 -0.02
171.0917 C11H11N2+ 1 171.0917 0.08
180.0806 C13H10N+ 1 180.0808 -0.92
182.0967 C13H12N+ 1 182.0964 1.7
184.0757 C12H10NO+ 1 184.0757 0
194.0598 C13H8NO+ 1 194.06 -1.3
194.0966 C14H12N+ 1 194.0964 0.85
196.0755 C13H10NO+ 1 196.0757 -1.06
198.0913 C13H12NO+ 1 198.0913 -0.12
200.0705 C12H10NO2+ 1 200.0706 -0.62
206.096 C15H12N+ 1 206.0964 -1.96
208.1129 C15H14N+ 1 208.1121 3.92
210.0911 C14H12NO+ 1 210.0913 -0.95
212.0701 C13H10NO2+ 1 212.0706 -2.56
217.0876 C16H11N+ 1 217.0886 -4.58
218.0966 C16H12N+ 1 218.0964 0.76
219.1033 C16H13N+ 1 219.1043 -4.26
220.0755 C15H10NO+ 1 220.0757 -0.74
220.1124 C16H14N+ 1 220.1121 1.58
221.0832 C15H11NO+ 1 221.0835 -1.64
222.0914 C15H12NO+ 1 222.0913 0.16
222.1278 C16H16N+ 1 222.1277 0.12
224.1073 C15H14NO+ 1 224.107 1.44
226.0859 C14H12NO2+ 1 226.0863 -1.78
232.1115 C17H14N+ 1 232.1121 -2.34
234.0913 C16H12NO+ 1 234.0913 -0.2
234.1275 C17H16N+ 1 234.1277 -0.82
236.107 C16H14NO+ 1 236.107 -0.06
246.0913 C17H12NO+ 1 246.0913 -0.18
246.1271 C18H16N+ 1 246.1277 -2.57
248.107 C17H14NO+ 1 248.107 -0.04
250.1221 C17H16NO+ 1 250.1226 -2.28
260.1072 C18H14NO+ 1 260.107 0.64
261.1138 C18H15NO+ 1 261.1148 -3.85
262.1228 C18H16NO+ 1 262.1226 0.66
264.102 C17H14NO2+ 1 264.1019 0.35
266.1167 C17H16NO2+ 1 266.1176 -3.07
272.107 C19H14NO+ 1 272.107 -0.08
274.123 C19H16NO+ 1 274.1226 1.39
280.1328 C18H18NO2+ 1 280.1332 -1.39
290.1177 C19H16NO2+ 1 290.1176 0.42
292.1332 C19H18NO2+ 1 292.1332 0.12
306.15 C20H20NO2+ 1 306.1489 3.61
307.1442 C19H19N2O2+ 1 307.1441 0.19
335.1755 C21H23N2O2+ 1 335.1754 0.29
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
79.0544 1969.9 13
80.0496 1566 10
81.07 3671.3 24
91.0541 1327.2 8
93.07 3793.6 25
94.0649 1387.5 9
95.0491 2178.1 14
105.0698 2374.7 15
106.065 1588.7 10
108.0807 7095.3 47
118.0654 1229.1 8
121.0649 2182.3 14
122.0601 3903 25
124.0757 4718.7 31
130.0651 3542 23
144.0808 11932 79
154.0648 1255 8
156.0808 21945.3 145
168.0808 3656.6 24
169.0763 2274.6 15
170.0964 3229 21
171.0917 3817.6 25
180.0806 1781.5 11
182.0967 2903 19
184.0757 103230.2 684
194.0598 1971.8 13
194.0966 8851.6 58
196.0755 5961.4 39
198.0913 9524.4 63
200.0705 1447.9 9
206.096 2087.7 13
208.1129 1634.9 10
210.0911 3685.4 24
212.0701 1226 8
217.0876 1764 11
218.0966 2241.2 14
219.1033 2082 13
220.0755 8428.2 55
220.1124 5802.6 38
221.0832 1638.5 10
222.0914 21585 143
222.1278 1977.1 13
224.1073 1637.1 10
226.0859 1324.3 8
232.1115 1630.7 10
234.0913 8445.3 56
234.1275 1687.6 11
236.107 1466.6 9
246.0913 4253.9 28
246.1271 2618.7 17
248.107 5514.5 36
250.1221 1652.2 10
260.1072 1586 10
261.1138 1752.3 11
262.1228 9890.2 65
264.102 23920.2 158
266.1167 3635.3 24
272.107 4882.4 32
274.123 3149.5 20
280.1328 1157.5 7
290.1177 3383.7 22
292.1332 2403 15
306.15 2119.1 14
307.1442 8689.9 57
335.1755 150637.6 999
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