ACCESSION: MSBNK-NaToxAq-NA003678
RECORD_TITLE: (+)-Isocorydin; LC-ESI-ITFT; MS2; CE: 105%; 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 105% (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: splash10-00mx-0960000000-27b2baed7d21d4a65d4c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
139.0546 C11H7+ 1 139.0542 2.92
141.0699 C11H9+ 1 141.0699 -0.16
151.0542 C12H7+ 1 151.0542 -0.34
152.0622 C12H8+ 1 152.0621 0.66
153.0699 C12H9+ 1 153.0699 0.15
154.0777 C12H10+ 1 154.0777 0.24
163.0543 C13H7+ 1 163.0542 0.26
164.0621 C13H8+ 1 164.0621 0.16
165.0699 C13H9+ 1 165.0699 0.43
166.0777 C13H10+ 1 166.0777 -0.22
167.0492 C12H7O+ 1 167.0491 0.64
167.0855 C13H11+ 1 167.0855 -0.32
168.0572 C12H8O+ 1 168.057 1.27
169.0652 C12H9O+ 1 169.0648 2.25
176.0621 C14H8+ 1 176.0621 0.44
177.07 C14H9+ 1 177.0699 0.78
178.0777 C14H10+ 1 178.0777 0.26
179.0856 C14H11+ 1 179.0855 0.25
180.057 C13H8O+ 1 180.057 0.04
180.0933 C14H12+ 1 180.0934 -0.09
181.0649 C13H9O+ 1 181.0648 0.46
182.0727 C13H10O+ 1 182.0726 0.37
183.08 C13H11O+ 1 183.0804 -2.64
188.0622 C15H8+ 1 188.0621 1.01
189.07 C15H9+ 1 189.0699 0.43
190.0778 C15H10+ 1 190.0777 0.51
191.0855 C15H11+ 1 191.0855 0.1
192.0569 C14H8O+ 1 192.057 -0.26
192.0935 C15H12+ 1 192.0934 0.73
193.0648 C14H9O+ 1 193.0648 -0.18
194.0726 C14H10O+ 1 194.0726 -0.03
195.0447 C13H7O2+ 1 195.0441 3.22
195.0807 C14H11O+ 1 195.0804 1.53
196.0517 C13H8O2+ 1 196.0519 -0.77
196.0879 C14H12O+ 1 196.0883 -1.91
197.0601 C13H9O2+ 1 197.0597 2.01
197.0964 C14H13O+ 1 197.0961 1.58
200.0617 C16H8+ 1 200.0621 -1.79
201.0701 C16H9+ 1 201.0699 0.94
202.0777 C16H10+ 1 202.0777 -0.05
203.0856 C16H11+ 1 203.0855 0.47
204.0573 C15H8O+ 1 204.057 1.77
205.0647 C15H9O+ 1 205.0648 -0.33
206.0727 C15H10O+ 1 206.0726 0.48
207.0805 C15H11O+ 1 207.0804 0.1
208.0514 C14H8O2+ 1 208.0519 -2.5
208.0885 C15H12O+ 1 208.0883 1.34
209.0596 C14H9O2+ 1 209.0597 -0.46
209.0959 C15H13O+ 1 209.0961 -0.86
210.0675 C14H10O2+ 1 210.0675 -0.32
217.0648 C16H9O+ 1 217.0648 0.09
218.0725 C16H10O+ 1 218.0726 -0.34
219.0804 C16H11O+ 1 219.0804 -0.27
220.0518 C15H8O2+ 1 220.0519 -0.24
220.0891 C16H12O+ 1 220.0883 3.61
221.0597 C15H9O2+ 1 221.0597 -0.17
222.0675 C15H10O2+ 1 222.0675 0.03
223.0759 C15H11O2+ 1 223.0754 2.28
225.0911 C15H13O2+ 1 225.091 0.42
226.0629 C14H10O3+ 1 226.0624 2.14
229.0641 C17H9O+ 1 229.0648 -3.04
231.0804 C17H11O+ 1 231.0804 -0.25
233.0595 C16H9O2+ 1 233.0597 -0.74
234.0676 C16H10O2+ 1 234.0675 0.37
235.0753 C16H11O2+ 1 235.0754 -0.35
236.0833 C16H12O2+ 1 236.0832 0.62
237.0545 C15H9O3+ 1 237.0546 -0.31
237.091 C16H13O2+ 1 237.091 -0.09
238.0623 C15H10O3+ 1 238.0624 -0.5
245.0598 C17H9O2+ 1 245.0597 0.4
246.0678 C17H10O2+ 1 246.0675 1.21
247.0753 C17H11O2+ 1 247.0754 -0.28
249.0547 C16H9O3+ 1 249.0546 0.13
250.0624 C16H10O3+ 1 250.0624 -0.29
251.0709 C16H11O3+ 1 251.0703 2.38
252.0779 C16H12O3+ 1 252.0781 -0.77
253.0858 C16H13O3+ 1 253.0859 -0.4
263.07 C17H11O3+ 1 263.0703 -1.11
264.0785 C17H12O3+ 1 264.0781 1.38
265.0857 C17H13O3+ 1 265.0859 -0.75
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
139.0546 2644.9 13
141.0699 4358.2 23
151.0542 3795.1 20
152.0622 28517.5 150
153.0699 25386.5 134
154.0777 15496.2 81
163.0543 1233 6
164.0621 8395.3 44
165.0699 189202.5 999
166.0777 36798.3 194
167.0492 4138.9 21
167.0855 8710.8 45
168.0572 4243.5 22
169.0652 4167.7 22
176.0621 21282.7 112
177.07 39872.6 210
178.0777 150256.1 793
179.0856 100013.9 528
180.057 1874.7 9
180.0933 6349.3 33
181.0649 33107.5 174
182.0727 31154.9 164
183.08 1411.3 7
188.0622 1791.7 9
189.07 127370.9 672
190.0778 70777.8 373
191.0855 81041.9 427
192.0569 26152.1 138
192.0935 2827 14
193.0648 89247.7 471
194.0726 71565.6 377
195.0447 1316.1 6
195.0807 8623.7 45
196.0517 1555.4 8
196.0879 1437.9 7
197.0601 1678.9 8
197.0964 4684.9 24
200.0617 2504.9 13
201.0701 7986.6 42
202.0777 28347.4 149
203.0856 7552.1 39
204.0573 6167.1 32
205.0647 64896.7 342
206.0727 47654.2 251
207.0805 79959.6 422
208.0514 1637.6 8
208.0885 11225.2 59
209.0596 18218.3 96
209.0959 19816.3 104
210.0675 37455.7 197
217.0648 14200.1 74
218.0725 22645.1 119
219.0804 40229.9 212
220.0518 13726.2 72
220.0891 3319 17
221.0597 57420.7 303
222.0675 43267.2 228
223.0759 4903.1 25
225.0911 7204.5 38
226.0629 3172.7 16
229.0641 1560.6 8
231.0804 20734.1 109
233.0595 8293.8 43
234.0676 5335.2 28
235.0753 34568.7 182
236.0833 23828.3 125
237.0545 13633 71
237.091 27756.9 146
238.0623 87279.5 460
245.0598 3265.5 17
246.0678 3381.3 17
247.0753 70202.6 370
249.0547 2828.1 14
250.0624 2843.7 15
251.0709 1598.8 8
252.0779 1715.9 9
253.0858 12418.8 65
263.07 6573.2 34
264.0785 1374 7
265.0857 4700.8 24
//
