ACCESSION: MSBNK-NaToxAq-NA003300
RECORD_TITLE: (-)-Strychnine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$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 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$SPLASH: splash10-000i-0549000000-acef10fd0ec281198677
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0542 C6H7+ 1 79.0542 0.02
  81.0699 C6H9+ 1 81.0699 0.14
  93.0697 C7H9+ 1 93.0699 -1.8
  94.0647 C6H8N+ 1 94.0651 -4.54
  95.049 C6H7O+ 1 95.0491 -1.39
  106.0652 C7H8N+ 1 106.0651 0.74
  108.0807 C7H10N+ 1 108.0808 -0.25
  121.065 C8H9O+ 1 121.0648 1.58
  122.06 C7H8NO+ 1 122.06 -0.09
  124.0758 C7H10NO+ 1 124.0757 0.78
  130.0651 C9H8N+ 1 130.0651 -0.14
  144.0808 C10H10N+ 1 144.0808 0.34
  156.0809 C11H10N+ 1 156.0808 0.8
  168.081 C12H10N+ 1 168.0808 1.25
  169.0762 C11H9N2+ 1 169.076 1.26
  171.0916 C11H11N2+ 1 171.0917 -0.45
  182.096 C13H12N+ 1 182.0964 -2.16
  184.0757 C12H10NO+ 1 184.0757 -0.09
  194.0602 C13H8NO+ 1 194.06 0.9
  194.0966 C14H12N+ 1 194.0964 0.85
  196.0757 C13H10NO+ 1 196.0757 0.03
  198.0913 C13H12NO+ 1 198.0913 0.03
  200.0701 C12H10NO2+ 1 200.0706 -2.6
  206.0964 C15H12N+ 1 206.0964 0.04
  210.0907 C14H12NO+ 1 210.0913 -3.06
  218.0954 C16H12N+ 1 218.0964 -4.84
  220.0756 C15H10NO+ 1 220.0757 -0.46
  220.1118 C16H14N+ 1 220.1121 -1.2
  222.0913 C15H12NO+ 1 222.0913 0.02
  222.1278 C16H16N+ 1 222.1277 0.19
  234.0912 C16H12NO+ 1 234.0913 -0.52
  236.1068 C16H14NO+ 1 236.107 -0.83
  236.1429 C17H18N+ 1 236.1434 -1.84
  246.0913 C17H12NO+ 1 246.0913 -0.18
  246.1276 C18H16N+ 1 246.1277 -0.53
  248.1071 C17H14NO+ 1 248.107 0.45
  262.1227 C18H16NO+ 1 262.1226 0.07
  264.1019 C17H14NO2+ 1 264.1019 0.01
  264.1383 C18H18NO+ 1 264.1383 -0.02
  266.1173 C17H16NO2+ 1 266.1176 -1.12
  272.1066 C19H14NO+ 1 272.107 -1.31
  274.1225 C19H16NO+ 1 274.1226 -0.61
  280.1331 C18H18NO2+ 1 280.1332 -0.52
  290.1183 C19H16NO2+ 1 290.1176 2.63
  292.1344 C19H18NO2+ 1 292.1332 4.09
  306.1501 C20H20NO2+ 1 306.1489 4.11
  307.1443 C19H19N2O2+ 1 307.1441 0.58
  335.1755 C21H23N2O2+ 1 335.1754 0.29
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  79.0542 1458.8 6
  81.0699 1616.7 7
  93.0697 3082.3 13
  94.0647 1213.2 5
  95.049 991.9 4
  106.0652 1867.4 8
  108.0807 6907.8 29
  121.065 1662.4 7
  122.06 3044.9 13
  124.0758 2921.8 12
  130.0651 1873.8 8
  144.0808 9212.6 39
  156.0809 10310.2 44
  168.081 3020.5 13
  169.0762 1328.6 5
  171.0916 2877.9 12
  182.096 1377.8 5
  184.0757 87192.1 378
  194.0602 1684.6 7
  194.0966 6727.1 29
  196.0757 6086.3 26
  198.0913 7402.5 32
  200.0701 1666.6 7
  206.0964 1330.4 5
  210.0907 3296.9 14
  218.0954 1499.4 6
  220.0756 7714.1 33
  220.1118 3206.1 13
  222.0913 22471 97
  222.1278 2040.4 8
  234.0912 6250.8 27
  236.1068 1840.5 7
  236.1429 1891.2 8
  246.0913 2906.5 12
  246.1276 1948.8 8
  248.1071 6026.9 26
  262.1227 8753.8 37
  264.1019 25412.8 110
  264.1383 2267.9 9
  266.1173 5230.4 22
  272.1066 6181.9 26
  274.1225 4427.9 19
  280.1331 1183 5
  290.1183 4300.9 18
  292.1344 2356.1 10
  306.1501 2819.6 12
  307.1443 10722.7 46
  335.1755 230431.2 999
//