ACCESSION: MSBNK-NaToxAq-NA003675
RECORD_TITLE: (+)-Isocorydin; LC-ESI-ITFT; MS2; CE: 90%; 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 90% (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: splash10-000i-0490000000-d5f15a549860063e937b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
141.0699 C11H9+ 1 141.0699 -0.05
152.0622 C12H8+ 1 152.0621 0.66
153.0697 C12H9+ 1 153.0699 -0.95
154.0774 C12H10+ 1 154.0777 -1.64
164.0626 C13H8+ 1 164.0621 3.04
165.0699 C13H9+ 1 165.0699 0.43
166.0776 C13H10+ 1 166.0777 -0.41
167.0855 C13H11+ 1 167.0855 -0.14
168.0577 C12H8O+ 1 168.057 4.63
169.0649 C12H9O+ 1 169.0648 0.36
176.0621 C14H8+ 1 176.0621 0.44
177.07 C14H9+ 1 177.0699 0.69
178.0778 C14H10+ 1 178.0777 0.34
179.0856 C14H11+ 1 179.0855 0.34
180.0572 C13H8O+ 1 180.057 1.4
180.0934 C14H12+ 1 180.0934 0.33
181.0649 C13H9O+ 1 181.0648 0.46
181.1016 C14H13+ 1 181.1012 2.35
182.0728 C13H10O+ 1 182.0726 0.79
183.0805 C13H11O+ 1 183.0804 0.36
188.0622 C15H8+ 1 188.0621 0.85
189.0699 C15H9+ 1 189.0699 0.35
190.0778 C15H10+ 1 190.0777 0.43
191.0856 C15H11+ 1 191.0855 0.26
192.057 C14H8O+ 1 192.057 -0.02
192.0939 C15H12+ 1 192.0934 3.03
193.0648 C14H9O+ 1 193.0648 -0.18
194.0727 C14H10O+ 1 194.0726 0.29
195.0807 C14H11O+ 1 195.0804 1.38
196.0516 C13H8O2+ 1 196.0519 -1.55
196.0884 C14H12O+ 1 196.0883 0.43
197.0591 C13H9O2+ 1 197.0597 -3.25
197.0962 C14H13O+ 1 197.0961 0.58
201.0698 C16H9+ 1 201.0699 -0.5
202.0778 C16H10+ 1 202.0777 0.33
203.0856 C16H11+ 1 203.0855 0.47
204.0572 C15H8O+ 1 204.057 1.25
205.0648 C15H9O+ 1 205.0648 0.12
206.0727 C15H10O+ 1 206.0726 0.41
207.0805 C15H11O+ 1 207.0804 0.18
208.0885 C15H12O+ 1 208.0883 1.12
209.0597 C14H9O2+ 1 209.0597 -0.16
209.0961 C15H13O+ 1 209.0961 0.01
210.0676 C14H10O2+ 1 210.0675 0.12
217.0648 C16H9O+ 1 217.0648 0.09
218.0726 C16H10O+ 1 218.0726 -0.06
219.0804 C16H11O+ 1 219.0804 0.01
220.0518 C15H8O2+ 1 220.0519 -0.3
220.089 C16H12O+ 1 220.0883 3.4
221.0597 C15H9O2+ 1 221.0597 -0.24
221.0962 C16H13O+ 1 221.0961 0.69
222.0676 C15H10O2+ 1 222.0675 0.51
223.076 C15H11O2+ 1 223.0754 2.9
224.0832 C15H12O2+ 1 224.0832 0.09
225.0909 C15H13O2+ 1 225.091 -0.32
226.0623 C14H10O3+ 1 226.0624 -0.56
231.0804 C17H11O+ 1 231.0804 0.01
233.0597 C16H9O2+ 1 233.0597 -0.22
234.0676 C16H10O2+ 1 234.0675 0.17
235.0753 C16H11O2+ 1 235.0754 -0.22
236.0833 C16H12O2+ 1 236.0832 0.3
237.0546 C15H9O3+ 1 237.0546 0.07
237.0911 C16H13O2+ 1 237.091 0.23
238.0623 C15H10O3+ 1 238.0624 -0.63
245.0599 C17H9O2+ 1 245.0597 0.71
246.0675 C17H10O2+ 1 246.0675 -0.28
247.0753 C17H11O2+ 1 247.0754 -0.22
248.0844 C17H12O2+ 1 248.0832 4.95
249.0547 C16H9O3+ 1 249.0546 0.19
249.0918 C17H13O2+ 1 249.091 3.22
250.0622 C16H10O3+ 1 250.0624 -0.84
251.0706 C16H11O3+ 1 251.0703 1.35
251.1075 C17H15O2+ 1 251.1067 3.2
252.0786 C16H12O3+ 1 252.0781 2.01
253.0859 C16H13O3+ 1 253.0859 -0.1
263.0703 C17H11O3+ 1 263.0703 0.05
264.078 C17H12O3+ 1 264.0781 -0.35
265.0858 C17H13O3+ 1 265.0859 -0.52
277.0864 C18H13O3+ 1 277.0859 1.89
281.081 C17H13O4+ 1 281.0808 0.73
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
141.0699 1817.3 10
152.0622 9566.9 57
153.0697 6883.1 41
154.0774 4523.8 27
164.0626 2822.1 17
165.0699 106907.3 644
166.0776 25786.2 155
167.0855 8901.2 53
168.0577 2367.7 14
169.0649 2837.5 17
176.0621 6859.9 41
177.07 24215.1 145
178.0778 109152.7 657
179.0856 91650.8 552
180.0572 2172.6 13
180.0934 17742 106
181.0649 17992.6 108
181.1016 3471.7 20
182.0728 14842.8 89
183.0805 1694.3 10
188.0622 1559.7 9
189.0699 70820.6 426
190.0778 85776.4 516
191.0856 127309.7 766
192.057 11591.7 69
192.0939 8518.2 51
193.0648 92329.4 556
194.0727 61244.2 368
195.0807 10509.2 63
196.0516 2366.3 14
196.0884 2828.8 17
197.0591 2768 16
197.0962 6286.2 37
201.0698 9173.4 55
202.0778 26702.2 160
203.0856 12927.5 77
204.0572 5101.2 30
205.0648 62807.4 378
206.0727 75435 454
207.0805 143012 861
208.0885 37316.4 224
209.0597 13042.2 78
209.0961 32446.7 195
210.0676 31364.7 188
217.0648 18219 109
218.0726 39302.7 236
219.0804 91790.9 552
220.0518 11844.5 71
220.089 9473 57
221.0597 89660.8 540
221.0962 9822.9 59
222.0676 61544.2 370
223.076 8879.7 53
224.0832 7517 45
225.0909 17429.1 104
226.0623 5642.8 33
231.0804 36194.1 218
233.0597 21894.4 131
234.0676 15170.1 91
235.0753 104904.4 631
236.0833 109062.9 657
237.0546 10584.5 63
237.0911 102159.4 615
238.0623 165832.4 999
245.0599 3360.1 20
246.0675 6201.2 37
247.0753 138278.4 833
248.0844 13932.2 83
249.0547 11847.5 71
249.0918 4667.9 28
250.0622 7104.4 42
251.0706 3809.8 22
251.1075 1659.9 9
252.0786 4277.2 25
253.0859 81253 489
263.0703 19494.5 117
264.078 18667.8 112
265.0858 55289.7 333
277.0864 1618.2 9
281.081 7566.9 45
//
