ACCESSION: MSBNK-NaToxAq-NA003304
RECORD_TITLE: (+)-Isocorydin; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 6.274 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 342.1698
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: splash10-02a2-0090000000-a5079c006661bc669ad4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
165.0699 C13H9+ 1 165.0699 0.43
166.0778 C13H10+ 1 166.0777 0.51
178.0776 C14H10+ 1 178.0777 -0.53
179.0856 C14H11+ 1 179.0855 0.16
180.0931 C14H12+ 1 180.0934 -1.53
189.0701 C15H9+ 1 189.0699 0.92
190.0774 C15H10+ 1 190.0777 -1.49
191.0854 C15H11+ 1 191.0855 -0.44
192.0928 C15H12+ 1 192.0934 -3.13
193.0646 C14H9O+ 1 193.0648 -1.01
193.1011 C15H13+ 1 193.1012 -0.58
194.0726 C14H10O+ 1 194.0726 0.1
195.0814 C14H11O+ 1 195.0804 4.87
201.0697 C16H9+ 1 201.0699 -0.8
202.0775 C16H10+ 1 202.0777 -1.03
203.0855 C16H11+ 1 203.0855 0.1
205.0647 C15H9O+ 1 205.0648 -0.6
205.1015 C16H13+ 1 205.1012 1.74
206.0727 C15H10O+ 1 206.0726 0.43
207.0805 C15H11O+ 1 207.0804 0.43
208.0882 C15H12O+ 1 208.0883 -0.31
209.0604 C14H9O2+ 1 209.0597 3.45
209.0969 C15H13O+ 1 209.0961 3.7
217.0648 C16H9O+ 1 217.0648 -0.12
218.0724 C16H10O+ 1 218.0726 -0.82
219.0804 C16H11O+ 1 219.0804 -0.27
220.0888 C16H12O+ 1 220.0883 2.44
221.0595 C15H9O2+ 1 221.0597 -0.85
221.0963 C16H13O+ 1 221.0961 0.97
222.0677 C15H10O2+ 1 222.0675 0.66
223.0757 C15H11O2+ 1 223.0754 1.75
223.1116 C16H15O+ 1 223.1117 -0.54
224.083 C15H12O2+ 1 224.0832 -0.71
225.0913 C15H13O2+ 1 225.091 1.53
231.0803 C17H11O+ 1 231.0804 -0.54
233.0598 C16H9O2+ 1 233.0597 0.29
233.0959 C17H13O+ 1 233.0961 -0.99
234.0675 C16H10O2+ 1 234.0675 -0.11
235.0752 C16H11O2+ 1 235.0754 -0.56
236.0831 C16H12O2+ 1 236.0832 -0.55
238.0622 C15H10O3+ 1 238.0624 -0.88
239.1067 C16H15O2+ 1 239.1067 0.3
246.0674 C17H10O2+ 1 246.0675 -0.53
247.0753 C17H11O2+ 1 247.0754 -0.4
248.0832 C17H12O2+ 1 248.0832 -0.02
249.0545 C16H9O3+ 1 249.0546 -0.4
250.099 C17H14O2+ 1 250.0988 0.67
251.0701 C16H11O3+ 1 251.0703 -0.62
251.1065 C17H15O2+ 1 251.1067 -0.72
252.0779 C16H12O3+ 1 252.0781 -0.61
253.0858 C16H13O3+ 1 253.0859 -0.54
261.0909 C18H13O2+ 1 261.091 -0.56
262.099 C18H14O2+ 1 262.0988 0.56
263.0702 C17H11O3+ 1 263.0703 -0.27
264.0779 C17H12O3+ 1 264.0781 -0.66
265.0858 C17H13O3+ 1 265.0859 -0.48
266.0574 C16H10O4+ 1 266.0574 -0.04
267.1013 C17H15O3+ 1 267.1016 -0.92
268.11 C17H16O3+ 1 268.1094 2.11
269.0804 C16H13O4+ 1 269.0808 -1.77
277.086 C18H13O3+ 1 277.0859 0.41
278.094 C18H14O3+ 1 278.0937 0.8
279.1014 C18H15O3+ 1 279.1016 -0.56
280.1097 C18H16O3+ 1 280.1094 1.03
281.0806 C17H13O4+ 1 281.0808 -0.73
295.0966 C18H15O4+ 1 295.0965 0.55
296.1041 C18H16O4+ 1 296.1043 -0.83
311.1277 C19H19O4+ 1 311.1278 -0.14
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
165.0699 3998.7 13
166.0778 1402.6 4
178.0776 5258.5 17
179.0856 4164.1 14
180.0931 4731.1 15
189.0701 2891.7 9
190.0774 7973 26
191.0854 72737.7 244
192.0928 4867.6 16
193.0646 4866.5 16
193.1011 9541.5 32
194.0726 11691.1 39
195.0814 2198.7 7
201.0697 1921.3 6
202.0775 3685.2 12
203.0855 9328.8 31
205.0647 9098.9 30
205.1015 3175.3 10
206.0727 10662.1 35
207.0805 16943.7 57
208.0882 38988.8 131
209.0604 1586.3 5
209.0969 6967.9 23
217.0648 1256.1 4
218.0724 15594.5 52
219.0804 74413 250
220.0888 26935.6 90
221.0595 13768.7 46
221.0963 22052.7 74
222.0677 4916.4 16
223.0757 3248.5 10
223.1116 22995.1 77
224.083 14360.6 48
225.0913 1702.8 5
231.0803 19769.3 66
233.0598 5338.8 17
233.0959 12137.5 40
234.0675 9452.4 31
235.0752 61712.6 207
236.0831 296736.6 999
238.0622 21509.5 72
239.1067 3441.1 11
246.0674 6838.9 23
247.0753 91628.5 308
248.0832 186602.7 628
249.0545 13983.9 47
250.099 17451.7 58
251.0701 6040.5 20
251.1065 80324 270
252.0779 7925.4 26
253.0858 69889.6 235
261.0909 7442.8 25
262.099 12921 43
263.0702 39844.1 134
264.0779 233037.7 784
265.0858 261623.6 880
266.0574 4873.1 16
267.1013 18613.7 62
268.11 6963.8 23
269.0804 2527.7 8
277.086 7073.1 23
278.094 8976.3 30
279.1014 111353.3 374
280.1097 49681.5 167
281.0806 178802.4 601
295.0966 2650.2 8
296.1041 73865.6 248
311.1277 14002.5 47
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