ACCESSION: MSBNK-NaToxAq-NA003306
RECORD_TITLE: (+)-Isocorydin; LC-ESI-ITFT; MS2; CE: 70%; 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 70% (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-0190000000-853718c851384533ecde
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
153.0693 C12H9+ 1 153.0699 -3.57
165.0698 C13H9+ 1 165.0699 -0.59
166.0776 C13H10+ 1 166.0777 -0.68
177.07 C14H9+ 1 177.0699 0.67
178.0777 C14H10+ 1 178.0777 0.16
179.0856 C14H11+ 1 179.0855 0.42
180.0934 C14H12+ 1 180.0934 0.08
181.0648 C13H9O+ 1 181.0648 0.13
182.073 C13H10O+ 1 182.0726 2.15
189.0699 C15H9+ 1 189.0699 0.2
190.0778 C15H10+ 1 190.0777 0.52
191.0856 C15H11+ 1 191.0855 0.12
192.0936 C15H12+ 1 192.0934 1.08
193.0648 C14H9O+ 1 193.0648 0.25
193.1012 C15H13+ 1 193.1012 0.21
194.0727 C14H10O+ 1 194.0726 0.57
195.0806 C14H11O+ 1 195.0804 0.57
196.0881 C14H12O+ 1 196.0883 -0.68
197.0969 C14H13O+ 1 197.0961 4.12
201.0702 C16H9+ 1 201.0699 1.55
202.078 C16H10+ 1 202.0777 1.47
203.0857 C16H11+ 1 203.0855 0.71
204.0938 C16H12+ 1 204.0934 2.12
205.0649 C15H9O+ 1 205.0648 0.37
205.1011 C16H13+ 1 205.1012 -0.49
206.0728 C15H10O+ 1 206.0726 0.8
207.0805 C15H11O+ 1 207.0804 0.36
208.0884 C15H12O+ 1 208.0883 0.64
209.0598 C14H9O2+ 1 209.0597 0.53
209.0969 C15H13O+ 1 209.0961 3.78
210.0678 C14H10O2+ 1 210.0675 1.47
217.0648 C16H9O+ 1 217.0648 0.23
218.0727 C16H10O+ 1 218.0726 0.22
219.0805 C16H11O+ 1 219.0804 0.22
220.0888 C16H12O+ 1 220.0883 2.57
221.0596 C15H9O2+ 1 221.0597 -0.37
221.0963 C16H13O+ 1 221.0961 0.97
222.068 C15H10O2+ 1 222.0675 2.04
222.105 C16H14O+ 1 222.1039 4.75
223.076 C15H11O2+ 1 223.0754 2.85
223.1117 C16H15O+ 1 223.1117 0
224.0833 C15H12O2+ 1 224.0832 0.72
225.0915 C15H13O2+ 1 225.091 2.07
226.0626 C14H10O3+ 1 226.0624 0.68
231.0805 C17H11O+ 1 231.0804 0.18
233.0599 C16H9O2+ 1 233.0597 0.88
233.0961 C17H13O+ 1 233.0961 0.05
234.0678 C16H10O2+ 1 234.0675 1.07
235.0754 C16H11O2+ 1 235.0754 0.03
236.0832 C16H12O2+ 1 236.0832 0.1
237.0917 C16H13O2+ 1 237.091 2.87
238.0623 C15H10O3+ 1 238.0624 -0.5
239.1075 C16H15O2+ 1 239.1067 3.49
241.0854 C15H13O3+ 1 241.0859 -2.12
245.0601 C17H9O2+ 1 245.0597 1.76
246.0675 C17H10O2+ 1 246.0675 -0.28
247.0754 C17H11O2+ 1 247.0754 0.1
248.0835 C17H12O2+ 1 248.0832 1.4
249.0547 C16H9O3+ 1 249.0546 0.33
250.0629 C16H10O3+ 1 250.0624 1.87
250.0989 C17H14O2+ 1 250.0988 0.37
251.0706 C16H11O3+ 1 251.0703 1.32
251.1066 C17H15O2+ 1 251.1067 -0.11
252.0784 C16H12O3+ 1 252.0781 1.2
253.086 C16H13O3+ 1 253.0859 0.12
261.0906 C18H13O2+ 1 261.091 -1.72
262.0992 C18H14O2+ 1 262.0988 1.26
263.0704 C17H11O3+ 1 263.0703 0.31
264.0781 C17H12O3+ 1 264.0781 0.03
265.0859 C17H13O3+ 1 265.0859 -0.13
266.0574 C16H10O4+ 1 266.0574 0.19
267.1015 C17H15O3+ 1 267.1016 -0.12
268.1094 C17H16O3+ 1 268.1094 -0.05
269.0815 C16H13O4+ 1 269.0808 2.66
277.0858 C18H13O3+ 1 277.0859 -0.47
278.0931 C18H14O3+ 1 278.0937 -2.38
279.1015 C18H15O3+ 1 279.1016 -0.23
280.1101 C18H16O3+ 1 280.1094 2.44
281.0808 C17H13O4+ 1 281.0808 -0.18
295.0964 C18H15O4+ 1 295.0965 -0.38
296.1044 C18H16O4+ 1 296.1043 0.3
311.1283 C19H19O4+ 1 311.1278 1.63
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
153.0693 1051.2 3
165.0698 11201.2 40
166.0776 4124 14
177.07 3949.2 14
178.0777 19100.1 68
179.0856 13630.1 49
180.0934 12254.2 44
181.0648 3431 12
182.073 1156.8 4
189.0699 8991.7 32
190.0778 23636.2 85
191.0856 95078.7 342
192.0936 10764.1 38
193.0648 19531.4 70
193.1012 7433.8 26
194.0727 19463.4 70
195.0806 4536.3 16
196.0881 2189 7
197.0969 1357.8 4
201.0702 4180.6 15
202.078 8412.5 30
203.0857 12990.5 46
204.0938 1834.6 6
205.0649 18785.1 67
205.1011 2301.3 8
206.0728 34778.9 125
207.0805 57187.9 206
208.0884 58687.6 211
209.0598 5349.6 19
209.0969 10271.4 37
210.0678 3004.2 10
217.0648 6085.1 21
218.0727 31116.3 112
219.0805 85626.4 308
220.0888 22604.6 81
221.0596 38849.2 140
221.0963 20772.8 74
222.068 14840.1 53
222.105 3625.9 13
223.076 5893.9 21
223.1117 11467.3 41
224.0833 14908.3 53
225.0915 7976.5 28
226.0626 1475.5 5
231.0805 30042.6 108
233.0599 14617.1 52
233.0961 10428.8 37
234.0678 13437.9 48
235.0754 109163.4 393
236.0832 277124.3 999
237.0917 78407.4 282
238.0623 70304.4 253
239.1075 1608 5
241.0854 2023.1 7
245.0601 1536.9 5
246.0675 10992.9 39
247.0754 122809.2 442
248.0835 89674.3 323
249.0547 20032.2 72
250.0629 3666.8 13
250.0989 12642.7 45
251.0706 7826.8 28
251.1066 28276 101
252.0784 9149.2 32
253.086 125908 453
261.0906 4894.1 17
262.0992 3975.7 14
263.0704 48802.4 175
264.0781 130777.6 471
265.0859 234205 844
266.0574 7672.5 27
267.1015 9540.7 34
268.1094 1411.2 5
269.0815 1537.4 5
277.0858 6640 23
278.0931 3113.4 11
279.1015 32247.8 116
280.1101 10398.8 37
281.0808 109335.5 394
295.0964 1757.1 6
296.1044 14845.9 53
311.1283 1920.4 6
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