ACCESSION: MSBNK-NaToxAq-NA003677
RECORD_TITLE: (+)-Isocorydin; LC-ESI-ITFT; MS2; CE: 100%; 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 100% (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-0980000000-018769689155ecbd38f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
139.0541 C11H7+ 1 139.0542 -0.81
141.07 C11H9+ 1 141.0699 0.81
151.0541 C12H7+ 1 151.0542 -0.75
152.0621 C12H8+ 1 152.0621 0.46
153.0699 C12H9+ 1 153.0699 0.35
154.0777 C12H10+ 1 154.0777 -0.06
163.0541 C13H7+ 1 163.0542 -0.87
164.0622 C13H8+ 1 164.0621 0.71
165.0699 C13H9+ 1 165.0699 0.15
166.0776 C13H10+ 1 166.0777 -0.78
167.0489 C12H7O+ 1 167.0491 -1.37
167.0855 C13H11+ 1 167.0855 -0.41
168.0571 C12H8O+ 1 168.057 0.73
169.0649 C12H9O+ 1 169.0648 0.36
176.0621 C14H8+ 1 176.0621 0.18
177.0699 C14H9+ 1 177.0699 0.09
178.0777 C14H10+ 1 178.0777 0.08
179.0855 C14H11+ 1 179.0855 0.08
180.0571 C13H8O+ 1 180.057 0.89
180.0933 C14H12+ 1 180.0934 -0.43
181.0649 C13H9O+ 1 181.0648 0.37
182.0726 C13H10O+ 1 182.0726 -0.05
183.0799 C13H11O+ 1 183.0804 -2.72
189.0699 C15H9+ 1 189.0699 0.03
190.0778 C15H10+ 1 190.0777 0.27
191.0855 C15H11+ 1 191.0855 -0.3
192.0569 C14H8O+ 1 192.057 -0.34
192.0941 C15H12+ 1 192.0934 3.75
193.0647 C14H9O+ 1 193.0648 -0.42
194.0726 C14H10O+ 1 194.0726 -0.11
195.0446 C13H7O2+ 1 195.0441 2.67
195.0806 C14H11O+ 1 195.0804 1.06
196.0515 C13H8O2+ 1 196.0519 -1.78
196.0887 C14H12O+ 1 196.0883 2.14
197.0592 C13H9O2+ 1 197.0597 -2.55
197.0963 C14H13O+ 1 197.0961 0.89
200.0624 C16H8+ 1 200.0621 1.64
201.0697 C16H9+ 1 201.0699 -0.8
202.0776 C16H10+ 1 202.0777 -0.35
203.0859 C16H11+ 1 203.0855 1.9
204.0571 C15H8O+ 1 204.057 0.65
205.0647 C15H9O+ 1 205.0648 -0.33
206.0727 C15H10O+ 1 206.0726 0.33
207.0804 C15H11O+ 1 207.0804 -0.19
208.0513 C14H8O2+ 1 208.0519 -3.02
208.0887 C15H12O+ 1 208.0883 1.85
209.0595 C14H9O2+ 1 209.0597 -0.82
209.0961 C15H13O+ 1 209.0961 0.01
210.0675 C14H10O2+ 1 210.0675 -0.32
217.0648 C16H9O+ 1 217.0648 0.02
218.0725 C16H10O+ 1 218.0726 -0.48
219.0804 C16H11O+ 1 219.0804 0.01
220.0518 C15H8O2+ 1 220.0519 -0.37
221.0596 C15H9O2+ 1 221.0597 -0.65
221.0966 C16H13O+ 1 221.0961 2.27
222.0675 C15H10O2+ 1 222.0675 -0.25
223.0761 C15H11O2+ 1 223.0754 3.31
224.0835 C15H12O2+ 1 224.0832 1.52
225.091 C15H13O2+ 1 225.091 -0.19
226.0625 C14H10O3+ 1 226.0624 0.32
229.0639 C17H9O+ 1 229.0648 -4.11
231.0804 C17H11O+ 1 231.0804 -0.25
233.0596 C16H9O2+ 1 233.0597 -0.48
234.0676 C16H10O2+ 1 234.0675 0.17
235.0753 C16H11O2+ 1 235.0754 -0.35
236.0833 C16H12O2+ 1 236.0832 0.36
237.0543 C15H9O3+ 1 237.0546 -1.34
237.091 C16H13O2+ 1 237.091 -0.16
238.0622 C15H10O3+ 1 238.0624 -0.89
245.0598 C17H9O2+ 1 245.0597 0.53
246.0679 C17H10O2+ 1 246.0675 1.58
247.0753 C17H11O2+ 1 247.0754 -0.4
249.0544 C16H9O3+ 1 249.0546 -0.85
250.0624 C16H10O3+ 1 250.0624 -0.05
252.0778 C16H12O3+ 1 252.0781 -1.01
253.0858 C16H13O3+ 1 253.0859 -0.58
263.0701 C17H11O3+ 1 263.0703 -0.76
264.0782 C17H12O3+ 1 264.0781 0.34
265.0857 C17H13O3+ 1 265.0859 -0.86
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
139.0541 2014.3 12
141.07 3452.3 21
151.0541 2279 14
152.0621 19423.4 120
153.0699 18825.7 117
154.0777 8644 53
163.0541 1015.6 6
164.0622 5878.9 36
165.0699 160513.1 999
166.0776 29732 185
167.0489 2679.4 16
167.0855 8762.6 54
168.0571 3792.2 23
169.0649 3368.5 20
176.0621 15636.8 97
177.0699 34287.3 213
178.0777 136855.5 851
179.0855 97397.6 606
180.0571 2036.6 12
180.0933 9488.6 59
181.0649 28817.5 179
182.0726 24771.1 154
183.0799 3242.7 20
189.0699 111515.5 694
190.0778 80496.1 500
191.0855 91619.9 570
192.0569 21854.7 136
192.0941 3056.6 19
193.0647 93863.8 584
194.0726 69326 431
195.0446 1241.5 7
195.0806 11421 71
196.0515 2136.7 13
196.0887 1661.8 10
197.0592 1841.9 11
197.0963 5387.5 33
200.0624 2581.4 16
201.0697 7594.2 47
202.0776 29208.9 181
203.0859 8337.5 51
204.0571 5080.2 31
205.0647 65560.4 408
206.0727 54016.8 336
207.0804 102685.8 639
208.0513 1568.2 9
208.0887 16182.6 100
209.0595 13361.3 83
209.0961 23767.6 147
210.0675 40947.2 254
217.0648 14766.5 91
218.0725 27840.3 173
219.0804 55269.8 343
220.0518 14082 87
221.0596 62801 390
221.0966 3624.8 22
222.0675 54052.6 336
223.0761 6112.5 38
224.0835 2325.6 14
225.091 10252.3 63
226.0625 2572.1 16
229.0639 2356.2 14
231.0804 23485.9 146
233.0596 14733.9 91
234.0676 8991.1 55
235.0753 50378.9 313
236.0833 39253.8 244
237.0543 11756 73
237.091 46409.2 288
238.0622 113964.9 709
245.0598 2839.9 17
246.0679 3254.9 20
247.0753 92403.1 575
249.0544 4132.8 25
250.0624 5311.4 33
252.0778 1627.4 10
253.0858 24848.8 154
263.0701 10984.6 68
264.0782 3471.9 21
265.0857 11351 70
//
