ACCESSION: MSBNK-NaToxAq-NA003676
RECORD_TITLE: (+)-Isocorydin; LC-ESI-ITFT; MS2; CE: 95%; 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 95% (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$CHROMATOGRAPHY: RETENTION_TIME 6.279 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 342.1699
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: splash10-002o-0690000000-9668418744e6ca25929a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
141.0702 C11H9+ 1 141.0699 2.11
152.0621 C12H8+ 1 152.0621 0.15
153.0698 C12H9+ 1 153.0699 -0.45
154.0778 C12H10+ 1 154.0777 0.93
164.0619 C13H8+ 1 164.0621 -0.87
165.0699 C13H9+ 1 165.0699 -0.13
166.0777 C13H10+ 1 166.0777 0.14
167.0497 C12H7O+ 1 167.0491 3.38
167.0855 C13H11+ 1 167.0855 -0.41
168.0571 C12H8O+ 1 168.057 0.82
169.065 C12H9O+ 1 169.0648 1.26
176.0619 C14H8+ 1 176.0621 -0.6
177.0699 C14H9+ 1 177.0699 0.09
178.0777 C14H10+ 1 178.0777 -0.17
179.0855 C14H11+ 1 179.0855 -0.09
180.0934 C14H12+ 1 180.0934 0.16
181.0648 C13H9O+ 1 181.0648 0.29
182.0726 C13H10O+ 1 182.0726 -0.3
183.0805 C13H11O+ 1 183.0804 0.53
189.0699 C15H9+ 1 189.0699 -0.13
190.0776 C15H10+ 1 190.0777 -0.3
191.0854 C15H11+ 1 191.0855 -0.54
192.0569 C14H8O+ 1 192.057 -0.42
192.0938 C15H12+ 1 192.0934 2.08
193.0647 C14H9O+ 1 193.0648 -0.58
194.0725 C14H10O+ 1 194.0726 -0.5
195.0804 C14H11O+ 1 195.0804 -0.42
196.051 C13H8O2+ 1 196.0519 -4.59
196.0879 C14H12O+ 1 196.0883 -1.83
197.0589 C13H9O2+ 1 197.0597 -4.18
197.0961 C14H13O+ 1 197.0961 0.03
200.0625 C16H8+ 1 200.0621 2.33
201.0697 C16H9+ 1 201.0699 -0.65
202.0776 C16H10+ 1 202.0777 -0.58
203.0855 C16H11+ 1 203.0855 -0.21
204.0566 C15H8O+ 1 204.057 -1.82
205.0646 C15H9O+ 1 205.0648 -0.7
206.0725 C15H10O+ 1 206.0726 -0.33
207.0803 C15H11O+ 1 207.0804 -0.49
208.0519 C14H8O2+ 1 208.0519 0.28
208.0883 C15H12O+ 1 208.0883 -0.05
209.0594 C14H9O2+ 1 209.0597 -1.26
209.096 C15H13O+ 1 209.0961 -0.43
210.0673 C14H10O2+ 1 210.0675 -0.9
217.0647 C16H9O+ 1 217.0648 -0.19
218.0725 C16H10O+ 1 218.0726 -0.69
219.0804 C16H11O+ 1 219.0804 -0.41
220.0517 C15H8O2+ 1 220.0519 -0.65
220.0888 C16H12O+ 1 220.0883 2.29
221.0596 C15H9O2+ 1 221.0597 -0.65
221.0963 C16H13O+ 1 221.0961 0.82
222.0674 C15H10O2+ 1 222.0675 -0.59
223.0753 C15H11O2+ 1 223.0754 -0.04
224.0831 C15H12O2+ 1 224.0832 -0.18
225.0909 C15H13O2+ 1 225.091 -0.39
226.0624 C14H10O3+ 1 226.0624 -0.29
231.0803 C17H11O+ 1 231.0804 -0.51
233.0597 C16H9O2+ 1 233.0597 0.11
233.0967 C17H13O+ 1 233.0961 2.43
234.0673 C16H10O2+ 1 234.0675 -1.06
235.0752 C16H11O2+ 1 235.0754 -0.74
236.0831 C16H12O2+ 1 236.0832 -0.41
237.0545 C15H9O3+ 1 237.0546 -0.7
237.0908 C16H13O2+ 1 237.091 -0.67
238.0622 C15H10O3+ 1 238.0624 -1.14
245.0606 C17H9O2+ 1 245.0597 3.7
246.0667 C17H10O2+ 1 246.0675 -3.44
247.0752 C17H11O2+ 1 247.0754 -0.59
248.0834 C17H12O2+ 1 248.0832 0.71
249.0545 C16H9O3+ 1 249.0546 -0.42
249.0912 C17H13O2+ 1 249.091 0.59
250.0623 C16H10O3+ 1 250.0624 -0.72
251.0694 C16H11O3+ 1 251.0703 -3.33
252.0774 C16H12O3+ 1 252.0781 -2.77
253.0858 C16H13O3+ 1 253.0859 -0.58
263.0701 C17H11O3+ 1 263.0703 -0.76
264.078 C17H12O3+ 1 264.0781 -0.35
265.0858 C17H13O3+ 1 265.0859 -0.52
281.0817 C17H13O4+ 1 281.0808 3.22
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
141.0702 2838.5 17
152.0621 13519 84
153.0698 14408.6 90
154.0778 7712.6 48
164.0619 3465.4 21
165.0699 137084 861
166.0777 31033 195
167.0497 1780.5 11
167.0855 10227.9 64
168.0571 2896.7 18
169.065 2226.8 13
176.0619 10770.2 67
177.0699 31581.7 198
178.0777 136730 859
179.0855 106062.3 666
180.0934 16135 101
181.0648 22547 141
182.0726 22416.4 140
183.0805 2204.2 13
189.0699 94725.4 595
190.0776 91582 575
191.0854 121556.9 764
192.0569 18874.3 118
192.0938 6293 39
193.0647 106473.5 669
194.0725 77391.4 486
195.0804 12682.4 79
196.051 3494.2 21
196.0879 2304.6 14
197.0589 2361.2 14
197.0961 7677.9 48
200.0625 2082.9 13
201.0697 9822.2 61
202.0776 29075.8 182
203.0855 13068 82
204.0566 5583.2 35
205.0646 73488.2 461
206.0725 75910.6 477
207.0803 134459.6 845
208.0519 1468.6 9
208.0883 27784.9 174
209.0594 15211.7 95
209.096 33072.8 207
210.0673 44149.8 277
217.0647 18232.4 114
218.0725 34198.2 214
219.0804 75085 471
220.0517 13134.5 82
220.0888 6237.1 39
221.0596 86527.9 543
221.0963 6440.7 40
222.0674 65590.2 412
223.0753 10266.7 64
224.0831 5011.7 31
225.0909 16899.6 106
226.0624 4247.2 26
231.0803 31357 197
233.0597 17210.8 108
233.0967 1560.2 9
234.0673 10982.4 69
235.0752 81188.6 510
236.0831 76900.8 483
237.0545 12537.3 78
237.0908 76068.8 478
238.0622 158940.2 999
245.0606 3031.6 19
246.0667 5687.6 35
247.0752 115620.4 726
248.0834 9410.1 59
249.0545 7397.7 46
249.0912 2399.3 15
250.0623 7122.4 44
251.0694 2668.3 16
252.0774 2407.4 15
253.0858 55422.7 348
263.0701 13682 85
264.078 9263.2 58
265.0858 27086.9 170
281.0817 2647 16
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