ACCESSION: MSBNK-NaToxAq-NA003307
RECORD_TITLE: (+)-Isocorydin; LC-ESI-ITFT; MS2; CE: 75%; 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 75% (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: splash10-000i-0190000000-ea5131386ac6723b822b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
152.0626 C12H8+ 1 152.0621 3.44
165.0698 C13H9+ 1 165.0699 -0.68
166.0777 C13H10+ 1 166.0777 0.05
167.0849 C13H11+ 1 167.0855 -3.69
177.0698 C14H9+ 1 177.0699 -0.19
178.0775 C14H10+ 1 178.0777 -0.87
179.0855 C14H11+ 1 179.0855 -0.35
180.057 C13H8O+ 1 180.057 0.21
180.0932 C14H12+ 1 180.0934 -0.85
181.0648 C13H9O+ 1 181.0648 0.3
181.1019 C14H13+ 1 181.1012 4.21
182.0721 C13H10O+ 1 182.0726 -2.96
189.0697 C15H9+ 1 189.0699 -1.01
190.0776 C15H10+ 1 190.0777 -0.6
191.0854 C15H11+ 1 191.0855 -0.76
192.0936 C15H12+ 1 192.0934 1.4
193.0646 C14H9O+ 1 193.0648 -1.09
193.101 C15H13+ 1 193.1012 -0.98
194.0725 C14H10O+ 1 194.0726 -0.69
195.0805 C14H11O+ 1 195.0804 0.41
196.0886 C14H12O+ 1 196.0883 1.89
197.0955 C14H13O+ 1 197.0961 -2.85
201.0697 C16H9+ 1 201.0699 -1.1
202.0775 C16H10+ 1 202.0777 -0.95
203.0854 C16H11+ 1 203.0855 -0.57
204.0564 C15H8O+ 1 204.057 -2.55
204.0935 C16H12+ 1 204.0934 0.93
205.0646 C15H9O+ 1 205.0648 -0.82
205.101 C16H13+ 1 205.1012 -0.64
206.0726 C15H10O+ 1 206.0726 -0.08
207.0803 C15H11O+ 1 207.0804 -0.45
208.0882 C15H12O+ 1 208.0883 -0.16
209.0594 C14H9O2+ 1 209.0597 -1.51
209.0963 C15H13O+ 1 209.0961 1.22
210.0674 C14H10O2+ 1 210.0675 -0.71
217.0647 C16H9O+ 1 217.0648 -0.4
218.0725 C16H10O+ 1 218.0726 -0.54
219.0803 C16H11O+ 1 219.0804 -0.48
220.0516 C15H8O2+ 1 220.0519 -1.27
220.0885 C16H12O+ 1 220.0883 1.05
221.0595 C15H9O2+ 1 221.0597 -0.85
221.096 C16H13O+ 1 221.0961 -0.2
222.0676 C15H10O2+ 1 222.0675 0.39
222.1045 C16H14O+ 1 222.1039 2.41
223.0753 C15H11O2+ 1 223.0754 -0.09
223.1116 C16H15O+ 1 223.1117 -0.48
224.0832 C15H12O2+ 1 224.0832 0.17
225.0911 C15H13O2+ 1 225.091 0.31
226.0623 C14H10O3+ 1 226.0624 -0.6
231.0803 C17H11O+ 1 231.0804 -0.48
233.0595 C16H9O2+ 1 233.0597 -1.02
233.0959 C17H13O+ 1 233.0961 -0.8
234.0674 C16H10O2+ 1 234.0675 -0.37
235.0752 C16H11O2+ 1 235.0754 -0.75
236.083 C16H12O2+ 1 236.0832 -0.74
237.0911 C16H13O2+ 1 237.091 0.23
238.0621 C15H10O3+ 1 238.0624 -1.33
246.0673 C17H10O2+ 1 246.0675 -1.09
247.0752 C17H11O2+ 1 247.0754 -0.71
248.0833 C17H12O2+ 1 248.0832 0.54
249.0544 C16H9O3+ 1 249.0546 -0.83
249.0916 C17H13O2+ 1 249.091 2.56
250.0625 C16H10O3+ 1 250.0624 0.03
250.0987 C17H14O2+ 1 250.0988 -0.61
251.0701 C16H11O3+ 1 251.0703 -0.56
251.1065 C17H15O2+ 1 251.1067 -0.66
252.0779 C16H12O3+ 1 252.0781 -0.8
253.0857 C16H13O3+ 1 253.0859 -0.9
261.0909 C18H13O2+ 1 261.091 -0.44
262.0992 C18H14O2+ 1 262.0988 1.26
263.0701 C17H11O3+ 1 263.0703 -0.62
264.0779 C17H12O3+ 1 264.0781 -0.78
265.0857 C17H13O3+ 1 265.0859 -0.83
266.057 C16H10O4+ 1 266.0574 -1.41
267.1017 C17H15O3+ 1 267.1016 0.34
277.0858 C18H13O3+ 1 277.0859 -0.36
278.0944 C18H14O3+ 1 278.0937 2.22
279.1013 C18H15O3+ 1 279.1016 -1
280.11 C18H16O3+ 1 280.1094 2.34
281.0806 C17H13O4+ 1 281.0808 -0.94
295.096 C18H15O4+ 1 295.0965 -1.51
296.1046 C18H16O4+ 1 296.1043 0.82
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
152.0626 1483.6 6
165.0698 20582.6 85
166.0777 9459.7 39
167.0849 2417.9 10
177.0698 5850.4 24
178.0775 29610.4 123
179.0855 23080.9 96
180.057 1240.7 5
180.0932 16353.7 68
181.0648 6547.5 27
181.1019 2096.8 8
182.0721 2190.9 9
189.0697 15834.8 66
190.0776 40425.3 168
191.0854 102763 429
192.0936 10031 41
193.0646 31489.4 131
193.101 8779 36
194.0725 28018.7 116
195.0805 7472 31
196.0886 2203.2 9
197.0955 1524.1 6
201.0697 4183.9 17
202.0775 12543.5 52
203.0854 14598.1 60
204.0564 2468.4 10
204.0935 1571.6 6
205.0646 28105 117
205.101 2781.8 11
206.0726 47337.7 197
207.0803 80393.1 335
208.0882 61215.1 255
209.0594 7883.5 32
209.0963 15684.2 65
210.0674 6554 27
217.0647 8265.6 34
218.0725 32387.8 135
219.0803 82532 344
220.0516 2273.3 9
220.0885 24620.7 102
221.0595 55124.8 230
221.096 17024.4 71
222.0676 28535.3 119
222.1045 3679.3 15
223.0753 7910.6 33
223.1116 6923.6 28
224.0832 15160.9 63
225.0911 12528.1 52
226.0623 2134.1 8
231.0803 33594 140
233.0595 16933.6 70
233.0959 5968.9 24
234.0674 14626.7 61
235.0752 116880.6 488
236.083 239240.5 999
237.0911 105240.4 439
238.0621 99461.2 415
246.0673 8603.3 35
247.0752 133406.8 557
248.0833 56258.5 234
249.0544 18040.1 75
249.0916 9587.1 40
250.0625 4190.8 17
250.0987 7187.8 30
251.0701 6612.4 27
251.1065 14504.1 60
252.0779 8787.6 36
253.0857 127495.4 532
261.0909 3456.8 14
262.0992 2942.2 12
263.0701 44207.4 184
264.0779 85920.3 358
265.0857 187403.4 782
266.057 7893.1 32
267.1017 7075.1 29
277.0858 4477.3 18
278.0944 1869.5 7
279.1013 19022.1 79
280.11 4733.4 19
281.0806 60558.6 252
295.096 1860.2 7
296.1046 4628.1 19
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