ACCESSION: MSBNK-NaToxAq-NA002932
RECORD_TITLE: (+)-Isocorydin; 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 2324
CH$NAME: (+)-Isocorydin
CH$NAME: Isocorydine
CH$NAME: (6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H23NO4
CH$EXACT_MASS: 341.1627
CH$SMILES: CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC)OC
CH$IUPAC: InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1
CH$LINK: CAS
475-67-2
CH$LINK: CHEBI
6000
CH$LINK: KEGG
C09549
CH$LINK: PUBCHEM
CID:10143
CH$LINK: INCHIKEY
QELDJEKNFOQJOY-ZDUSSCGKSA-N
CH$LINK: CHEMSPIDER
9737
CH$LINK: COMPTOX
DTXSID50929035
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.305 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 342.1697
MS$FOCUSED_ION: PRECURSOR_M/Z 342.17
MS$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: splash10-01rt-0090000000-36709fa4edd6b43af27c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
191.0855 C15H11+ 1 191.0855 -0.35
192.0939 C15H12+ 1 192.0934 2.91
193.1009 C15H13+ 1 193.1012 -1.21
194.0726 C14H10O+ 1 194.0726 -0.21
203.0853 C16H11+ 1 203.0855 -0.91
205.0644 C15H9O+ 1 205.0648 -1.67
205.1002 C16H13+ 1 205.1012 -4.99
206.0729 C15H10O+ 1 206.0726 1.37
207.0803 C15H11O+ 1 207.0804 -0.84
208.0882 C15H12O+ 1 208.0883 -0.33
209.096 C15H13O+ 1 209.0961 -0.25
218.0721 C16H10O+ 1 218.0726 -2.58
219.0804 C16H11O+ 1 219.0804 -0.13
220.0885 C16H12O+ 1 220.0883 1.18
221.0604 C15H9O2+ 1 221.0597 3.15
221.0962 C16H13O+ 1 221.0961 0.28
223.1116 C16H15O+ 1 223.1117 -0.69
224.083 C15H12O2+ 1 224.0832 -0.78
231.0802 C17H11O+ 1 231.0804 -1.21
233.096 C17H13O+ 1 233.0961 -0.22
234.0678 C16H10O2+ 1 234.0675 1.06
235.0754 C16H11O2+ 1 235.0754 0.21
236.0831 C16H12O2+ 1 236.0832 -0.36
237.0917 C16H13O2+ 1 237.091 2.99
238.0627 C15H10O3+ 1 238.0624 1.16
239.1063 C16H15O2+ 1 239.1067 -1.69
246.0674 C17H10O2+ 1 246.0675 -0.43
247.0753 C17H11O2+ 1 247.0754 -0.17
248.0832 C17H12O2+ 1 248.0832 -0.1
249.0544 C16H9O3+ 1 249.0546 -0.74
249.0918 C17H13O2+ 1 249.091 3.03
250.0988 C17H14O2+ 1 250.0988 -0.15
251.1065 C17H15O2+ 1 251.1067 -0.69
252.0779 C16H12O3+ 1 252.0781 -0.82
253.086 C16H13O3+ 1 253.0859 0.28
261.0908 C18H13O2+ 1 261.091 -0.64
262.0986 C18H14O2+ 1 262.0988 -1.03
263.0703 C17H11O3+ 1 263.0703 0
264.0779 C17H12O3+ 1 264.0781 -0.62
265.0858 C17H13O3+ 1 265.0859 -0.32
266.0571 C16H10O4+ 1 266.0574 -0.8
267.1013 C17H15O3+ 1 267.1016 -0.99
268.1092 C17H16O3+ 1 268.1094 -0.57
277.0853 C18H13O3+ 1 277.0859 -2.07
278.094 C18H14O3+ 1 278.0937 1.08
279.1015 C18H15O3+ 1 279.1016 -0.39
280.1094 C18H16O3+ 1 280.1094 0
281.0806 C17H13O4+ 1 281.0808 -0.67
284.1042 C17H16O4+ 1 284.1043 -0.36
295.0968 C18H15O4+ 1 295.0965 1.03
296.1041 C18H16O4+ 1 296.1043 -0.67
299.1287 C18H19O4+ 1 299.1278 2.99
311.1277 C19H19O4+ 1 311.1278 -0.28
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
191.0855 25292.6 81
192.0939 2344.6 7
193.1009 3779.5 12
194.0726 2768.6 8
203.0853 3170.9 10
205.0644 3502.2 11
205.1002 1544.8 4
206.0729 1673.3 5
207.0803 3675.9 11
208.0882 13805.4 44
209.096 2636.7 8
218.0721 3198.4 10
219.0804 43806.2 141
220.0885 12673.4 40
221.0604 1794.6 5
221.0962 14784.3 47
223.1116 18097 58
224.083 6946.1 22
231.0802 4231 13
233.096 12774.8 41
234.0678 2386.2 7
235.0754 16216.6 52
236.0831 162134.8 523
237.0917 8960.5 28
238.0627 1482.3 4
239.1063 2422.9 7
246.0674 4000.7 12
247.0753 56711.5 182
248.0832 210107.6 677
249.0544 2297.7 7
249.0918 14095.9 45
250.0988 13175.8 42
251.1065 123729.3 399
252.0779 5526.1 17
253.086 11135.6 35
261.0908 10628 34
262.0986 12148.9 39
263.0703 9987.6 32
264.0779 205637.7 663
265.0858 149809.1 483
266.0571 1226 3
267.1013 22680.2 73
268.1092 8278.4 26
277.0853 3173 10
278.094 6633 21
279.1015 309620.9 999
280.1094 133589.6 431
281.0806 118093.6 381
284.1042 3699.7 11
295.0968 1225.5 3
296.1041 155722.7 502
299.1287 1513.5 4
311.1277 74676.6 240
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