ACCESSION: MSBNK-NaToxAq-NA003674
RECORD_TITLE: (+)-Isocorydin; LC-ESI-ITFT; MS2; CE: 85%; 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 85% (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-0390000000-c6c8a7c573b62f8efa35
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
141.0695 C11H9+ 1 141.0699 -2.76
152.062 C12H8+ 1 152.0621 -0.55
153.07 C12H9+ 1 153.0699 0.54
154.0776 C12H10+ 1 154.0777 -0.95
165.0699 C13H9+ 1 165.0699 -0.13
166.0776 C13H10+ 1 166.0777 -0.41
167.0855 C13H11+ 1 167.0855 -0.41
168.0565 C12H8O+ 1 168.057 -2.63
176.062 C14H8+ 1 176.0621 -0.51
177.0698 C14H9+ 1 177.0699 -0.26
178.0776 C14H10+ 1 178.0777 -0.43
179.0855 C14H11+ 1 179.0855 -0.18
180.0933 C14H12+ 1 180.0934 -0.09
181.0646 C13H9O+ 1 181.0648 -0.89
181.1011 C14H13+ 1 181.1012 -0.35
182.0726 C13H10O+ 1 182.0726 0.12
183.0801 C13H11O+ 1 183.0804 -1.64
189.0699 C15H9+ 1 189.0699 -0.13
190.0776 C15H10+ 1 190.0777 -0.38
191.0854 C15H11+ 1 191.0855 -0.62
192.0568 C14H8O+ 1 192.057 -0.65
192.0934 C15H12+ 1 192.0934 0.49
193.0646 C14H9O+ 1 193.0648 -0.73
194.0725 C14H10O+ 1 194.0726 -0.58
195.0806 C14H11O+ 1 195.0804 0.83
196.0883 C14H12O+ 1 196.0883 -0.04
197.0592 C13H9O2+ 1 197.0597 -2.48
197.0958 C14H13O+ 1 197.0961 -1.59
201.0697 C16H9+ 1 201.0699 -1.03
202.0776 C16H10+ 1 202.0777 -0.65
203.0855 C16H11+ 1 203.0855 -0.13
204.0564 C15H8O+ 1 204.057 -2.71
205.0646 C15H9O+ 1 205.0648 -0.77
206.0725 C15H10O+ 1 206.0726 -0.41
207.0803 C15H11O+ 1 207.0804 -0.63
208.0883 C15H12O+ 1 208.0883 0.17
209.0596 C14H9O2+ 1 209.0597 -0.46
209.0959 C15H13O+ 1 209.0961 -0.79
210.0674 C14H10O2+ 1 210.0675 -0.53
217.0647 C16H9O+ 1 217.0648 -0.4
218.0725 C16H10O+ 1 218.0726 -0.76
219.0803 C16H11O+ 1 219.0804 -0.62
220.0516 C15H8O2+ 1 220.0519 -1.21
220.0887 C16H12O+ 1 220.0883 1.87
221.0595 C15H9O2+ 1 221.0597 -0.93
221.0961 C16H13O+ 1 221.0961 -0.14
222.0674 C15H10O2+ 1 222.0675 -0.66
223.0755 C15H11O2+ 1 223.0754 0.78
224.0832 C15H12O2+ 1 224.0832 0.16
225.091 C15H13O2+ 1 225.091 -0.05
226.0623 C14H10O3+ 1 226.0624 -0.56
231.0803 C17H11O+ 1 231.0804 -0.58
233.0595 C16H9O2+ 1 233.0597 -1
233.0961 C17H13O+ 1 233.0961 0.07
234.0674 C16H10O2+ 1 234.0675 -0.35
235.0751 C16H11O2+ 1 235.0754 -1
236.083 C16H12O2+ 1 236.0832 -0.67
237.0545 C15H9O3+ 1 237.0546 -0.44
237.0909 C16H13O2+ 1 237.091 -0.54
238.0621 C15H10O3+ 1 238.0624 -1.27
245.0599 C17H9O2+ 1 245.0597 0.78
246.0673 C17H10O2+ 1 246.0675 -0.9
247.0751 C17H11O2+ 1 247.0754 -0.89
248.0836 C17H12O2+ 1 248.0832 1.57
249.0543 C16H9O3+ 1 249.0546 -1.28
249.0912 C17H13O2+ 1 249.091 0.95
250.0621 C16H10O3+ 1 250.0624 -1.21
251.0699 C16H11O3+ 1 251.0703 -1.32
251.1066 C17H15O2+ 1 251.1067 -0.32
252.0782 C16H12O3+ 1 252.0781 0.38
253.0857 C16H13O3+ 1 253.0859 -0.89
263.07 C17H11O3+ 1 263.0703 -1
264.0779 C17H12O3+ 1 264.0781 -0.81
265.0857 C17H13O3+ 1 265.0859 -0.98
277.0848 C18H13O3+ 1 277.0859 -4.17
281.0806 C17H13O4+ 1 281.0808 -0.9
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
141.0695 1603.7 8
152.062 5087.2 28
153.07 6476.8 35
154.0776 1300.8 7
165.0699 77620.2 430
166.0776 21705.8 120
167.0855 5804.2 32
168.0565 2319.5 12
176.062 7071.7 39
177.0698 19153.4 106
178.0776 85874.6 476
179.0855 68565.7 380
180.0933 22488.9 124
181.0646 14962.3 83
181.1011 3909.8 21
182.0726 10044 55
183.0801 1527.1 8
189.0699 48460.8 268
190.0776 80739.1 448
191.0854 139037.3 771
192.0568 7123.6 39
192.0934 13006.2 72
193.0646 81121.2 450
194.0725 54289.7 301
195.0806 10635 59
196.0883 4658.9 25
197.0592 2449.6 13
197.0958 4636.1 25
201.0697 7875.6 43
202.0776 24541.8 136
203.0855 19425.7 107
204.0564 4356.9 24
205.0646 58454.4 324
206.0725 80033 444
207.0803 153535 852
208.0883 53511.7 297
209.0596 13233.4 73
209.0959 31018.8 172
210.0674 27153 150
217.0647 19417.6 107
218.0725 46795.9 259
219.0803 110540.3 613
220.0516 9298.9 51
220.0887 14832.1 82
221.0595 94756 525
221.0961 14035.6 77
222.0674 65215 361
223.0755 11537 64
224.0832 9151.1 50
225.091 20565.1 114
226.0623 4277.4 23
231.0803 43119.4 239
233.0595 27027.2 150
233.0961 3709.5 20
234.0674 18281.2 101
235.0751 136998.1 760
236.083 179745.5 997
237.0545 9073 50
237.0909 131391.8 729
238.0621 179982.4 999
245.0599 3270 18
246.0673 9278.3 51
247.0751 168971.5 937
248.0836 24232.1 134
249.0543 15223.9 84
249.0912 6534.5 36
250.0621 8122.5 45
251.0699 5306.4 29
251.1066 3797.2 21
252.0782 6176.1 34
253.0857 122875.8 682
263.07 31557.8 175
264.0779 34619.3 192
265.0857 101092.7 561
277.0848 3880.2 21
281.0806 20081.6 111
//
