ACCESSION: MSBNK-NaToxAq-NA003305
RECORD_TITLE: (+)-Isocorydin; LC-ESI-ITFT; MS2; CE: 65%; 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 65% (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: splash10-00ks-0090000000-15c9accbe2f857ac54a9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
165.07 C13H9+ 1 165.0699 0.89
166.0772 C13H10+ 1 166.0777 -3.07
177.0698 C14H9+ 1 177.0699 -0.28
178.0777 C14H10+ 1 178.0777 -0.02
179.0855 C14H11+ 1 179.0855 -0.18
180.0935 C14H12+ 1 180.0934 0.59
181.0641 C13H9O+ 1 181.0648 -3.74
189.0701 C15H9+ 1 189.0699 1
190.0776 C15H10+ 1 190.0777 -0.28
191.0855 C15H11+ 1 191.0855 -0.28
192.0937 C15H12+ 1 192.0934 2.03
193.0647 C14H9O+ 1 193.0648 -0.3
193.1013 C15H13+ 1 193.1012 0.76
194.0726 C14H10O+ 1 194.0726 -0.22
195.0806 C14H11O+ 1 195.0804 0.57
201.0702 C16H9+ 1 201.0699 1.4
202.0777 C16H10+ 1 202.0777 0.18
203.0854 C16H11+ 1 203.0855 -0.57
205.0647 C15H9O+ 1 205.0648 -0.23
205.101 C16H13+ 1 205.1012 -1.09
206.0727 C15H10O+ 1 206.0726 0.36
207.0805 C15H11O+ 1 207.0804 0.36
208.0883 C15H12O+ 1 208.0883 0.28
209.0593 C14H9O2+ 1 209.0597 -2.02
209.0967 C15H13O+ 1 209.0961 3.05
217.0645 C16H9O+ 1 217.0648 -1.18
218.0726 C16H10O+ 1 218.0726 -0.19
219.0804 C16H11O+ 1 219.0804 -0.2
220.0888 C16H12O+ 1 220.0883 2.64
221.0597 C15H9O2+ 1 221.0597 -0.16
221.0963 C16H13O+ 1 221.0961 0.84
222.0681 C15H10O2+ 1 222.0675 2.52
222.1047 C16H14O+ 1 222.1039 3.58
223.0756 C15H11O2+ 1 223.0754 1.27
223.1117 C16H15O+ 1 223.1117 0
224.0831 C15H12O2+ 1 224.0832 -0.23
225.0916 C15H13O2+ 1 225.091 2.68
231.0805 C17H11O+ 1 231.0804 0.05
233.06 C16H9O2+ 1 233.0597 1.4
233.096 C17H13O+ 1 233.0961 -0.21
234.0676 C16H10O2+ 1 234.0675 0.09
235.0753 C16H11O2+ 1 235.0754 -0.36
236.0831 C16H12O2+ 1 236.0832 -0.29
237.0922 C16H13O2+ 1 237.091 4.99
238.0621 C15H10O3+ 1 238.0624 -1.27
239.1063 C16H15O2+ 1 239.1067 -1.48
241.0852 C15H13O3+ 1 241.0859 -2.94
246.0672 C17H10O2+ 1 246.0675 -1.21
247.0753 C17H11O2+ 1 247.0754 -0.15
248.0833 C17H12O2+ 1 248.0832 0.41
249.0546 C16H9O3+ 1 249.0546 -0.04
250.0627 C16H10O3+ 1 250.0624 0.95
250.0989 C17H14O2+ 1 250.0988 0.24
251.0704 C16H11O3+ 1 251.0703 0.41
251.1066 C17H15O2+ 1 251.1067 -0.17
252.0779 C16H12O3+ 1 252.0781 -0.61
253.0858 C16H13O3+ 1 253.0859 -0.36
261.0907 C18H13O2+ 1 261.091 -1.14
262.0988 C18H14O2+ 1 262.0988 -0.25
263.0702 C17H11O3+ 1 263.0703 -0.15
264.078 C17H12O3+ 1 264.0781 -0.32
265.0858 C17H13O3+ 1 265.0859 -0.37
266.0571 C16H10O4+ 1 266.0574 -0.95
267.1013 C17H15O3+ 1 267.1016 -1.15
268.1101 C17H16O3+ 1 268.1094 2.68
269.0812 C16H13O4+ 1 269.0808 1.52
277.0858 C18H13O3+ 1 277.0859 -0.58
278.0946 C18H14O3+ 1 278.0937 2.99
279.1014 C18H15O3+ 1 279.1016 -0.67
280.1097 C18H16O3+ 1 280.1094 0.92
281.0807 C17H13O4+ 1 281.0808 -0.51
295.0971 C18H15O4+ 1 295.0965 2.21
296.1042 C18H16O4+ 1 296.1043 -0.52
311.1279 C19H19O4+ 1 311.1278 0.45
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
165.07 6668.9 21
166.0772 3289.2 10
177.0698 3243.4 10
178.0777 10793.4 34
179.0855 8142.5 25
180.0935 7076.8 22
181.0641 1412.8 4
189.0701 4339.9 13
190.0776 17071.8 54
191.0855 93142.8 294
192.0937 8882.7 28
193.0647 14170.1 44
193.1013 11181.9 35
194.0726 16298.8 51
195.0806 3375.6 10
201.0702 2483.4 7
202.0777 8473.9 26
203.0854 13174.1 41
205.0647 12970.4 41
205.101 4150.6 13
206.0727 22110.8 69
207.0805 36915.4 116
208.0883 55923.8 176
209.0593 2985.2 9
209.0967 9519.2 30
217.0645 4084.8 12
218.0726 22595.1 71
219.0804 84612.9 267
220.0888 26867.4 85
221.0597 28090.7 88
221.0963 24328.5 76
222.0681 9425.7 29
222.1047 3895.5 12
223.0756 4012.3 12
223.1117 16587.4 52
224.0831 16851.9 53
225.0916 4938.8 15
231.0805 26007.9 82
233.06 10330.1 32
233.096 13967.2 44
234.0676 12715.7 40
235.0753 99440.2 314
236.0831 315715.9 999
237.0922 49121 155
238.0621 46407.3 146
239.1063 2514.4 7
241.0852 1898.1 6
246.0672 10410.1 32
247.0753 122899.4 388
248.0833 144407 456
249.0546 19523.7 61
250.0627 2546.2 8
250.0989 18018.7 57
251.0704 7995 25
251.1066 50264.7 159
252.0779 8234 26
253.0858 107326.1 339
261.0907 5524.1 17
262.0988 7928.8 25
263.0702 51172.6 161
264.078 201042.2 636
265.0858 289213.7 915
266.0571 7697.9 24
267.1013 10879.1 34
268.1101 3308.1 10
269.0812 2681 8
277.0858 6917.6 21
278.0946 4489.8 14
279.1014 64428 203
280.1097 28880.4 91
281.0807 160347.7 507
295.0971 2430.2 7
296.1042 36157.9 114
311.1279 6400 20
//
