ACCESSION: MSBNK-NaToxAq-NA003308
RECORD_TITLE: (+)-Isocorydin; LC-ESI-ITFT; MS2; CE: 80%; 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 80% (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: splash10-000i-0290000000-82585488d419db954d69
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
152.0621 C12H8+ 1 152.0621 0.13
153.0699 C12H9+ 1 153.0699 -0.08
165.0699 C13H9+ 1 165.0699 -0.04
166.0778 C13H10+ 1 166.0777 0.33
167.0852 C13H11+ 1 167.0855 -1.96
177.07 C14H9+ 1 177.0699 0.49
178.0777 C14H10+ 1 178.0777 0.16
179.0856 C14H11+ 1 179.0855 0.25
180.0576 C13H8O+ 1 180.057 3.26
180.0934 C14H12+ 1 180.0934 0.16
181.0649 C13H9O+ 1 181.0648 0.38
181.1009 C14H13+ 1 181.1012 -1.26
182.0724 C13H10O+ 1 182.0726 -1.04
189.07 C15H9+ 1 189.0699 0.52
190.0777 C15H10+ 1 190.0777 -0.12
191.0856 C15H11+ 1 191.0855 0.12
192.0938 C15H12+ 1 192.0934 2.19
193.0648 C14H9O+ 1 193.0648 -0.14
193.1012 C15H13+ 1 193.1012 0.21
194.0727 C14H10O+ 1 194.0726 0.57
195.0803 C14H11O+ 1 195.0804 -0.53
196.0881 C14H12O+ 1 196.0883 -1.07
197.0958 C14H13O+ 1 197.0961 -1.53
201.0699 C16H9+ 1 201.0699 0.03
202.0777 C16H10+ 1 202.0777 0.11
203.0856 C16H11+ 1 203.0855 0.33
204.0576 C15H8O+ 1 204.057 3.14
204.0938 C16H12+ 1 204.0934 2.2
205.0648 C15H9O+ 1 205.0648 -0.15
206.0727 C15H10O+ 1 206.0726 0.58
207.0805 C15H11O+ 1 207.0804 0.21
208.0884 C15H12O+ 1 208.0883 0.64
209.0598 C14H9O2+ 1 209.0597 0.24
209.0962 C15H13O+ 1 209.0961 0.42
210.0676 C14H10O2+ 1 210.0675 0.24
217.0648 C16H9O+ 1 217.0648 0.16
218.0727 C16H10O+ 1 218.0726 0.15
219.0805 C16H11O+ 1 219.0804 0.08
220.0514 C15H8O2+ 1 220.0519 -2.03
220.0888 C16H12O+ 1 220.0883 2.3
221.0597 C15H9O2+ 1 221.0597 -0.23
221.0961 C16H13O+ 1 221.0961 0.08
222.0677 C15H10O2+ 1 222.0675 0.66
222.1045 C16H14O+ 1 222.1039 2.69
223.0757 C15H11O2+ 1 223.0754 1.75
223.1118 C16H15O+ 1 223.1117 0.35
224.0834 C15H12O2+ 1 224.0832 0.86
225.0911 C15H13O2+ 1 225.091 0.37
226.0627 C14H10O3+ 1 226.0624 0.95
231.0805 C17H11O+ 1 231.0804 0.18
233.0597 C16H9O2+ 1 233.0597 0.09
233.0962 C17H13O+ 1 233.0961 0.38
234.0678 C16H10O2+ 1 234.0675 0.94
235.0754 C16H11O2+ 1 235.0754 0.03
236.0832 C16H12O2+ 1 236.0832 0.16
237.0911 C16H13O2+ 1 237.091 0.42
238.0623 C15H10O3+ 1 238.0624 -0.56
245.0597 C17H9O2+ 1 245.0597 0.02
246.0674 C17H10O2+ 1 246.0675 -0.72
247.0754 C17H11O2+ 1 247.0754 0.1
248.0836 C17H12O2+ 1 248.0832 1.7
249.0546 C16H9O3+ 1 249.0546 -0.22
249.0916 C17H13O2+ 1 249.091 2.5
250.0628 C16H10O3+ 1 250.0624 1.5
250.0994 C17H14O2+ 1 250.0988 2.44
251.0704 C16H11O3+ 1 251.0703 0.65
251.1066 C17H15O2+ 1 251.1067 -0.17
252.0787 C16H12O3+ 1 252.0781 2.23
253.0859 C16H13O3+ 1 253.0859 0
261.0911 C18H13O2+ 1 261.091 0.26
263.0704 C17H11O3+ 1 263.0703 0.31
264.0782 C17H12O3+ 1 264.0781 0.26
265.0859 C17H13O3+ 1 265.0859 -0.02
266.0571 C16H10O4+ 1 266.0574 -0.84
267.1017 C17H15O3+ 1 267.1016 0.34
277.0855 C18H13O3+ 1 277.0859 -1.58
279.1017 C18H15O3+ 1 279.1016 0.64
281.0808 C17H13O4+ 1 281.0808 -0.08
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
152.0621 2339.8 12
153.0699 2815.4 15
165.0699 35769.8 196
166.0778 12172.6 66
167.0852 3222.4 17
177.07 9780.4 53
178.0777 45445.7 249
179.0856 37469.1 205
180.0576 1262.5 6
180.0934 15725.2 86
181.0649 9200.2 50
181.1009 1752.5 9
182.0724 2794 15
189.07 23635.3 129
190.0777 47742.9 262
191.0856 102697.4 563
192.0938 8341.5 45
193.0648 47484.9 260
193.1012 7622.7 41
194.0727 32211.1 176
195.0803 6915.5 37
196.0881 2181.5 11
197.0958 2835.7 15
201.0699 6273.1 34
202.0777 15103.8 82
203.0856 13805.5 75
204.0576 2231.2 12
204.0938 1700.5 9
205.0648 36192.3 198
206.0727 49538.2 271
207.0805 96194.1 527
208.0884 47170.9 258
209.0598 8095.5 44
209.0962 21530.6 118
210.0676 11359.2 62
217.0648 11675.5 64
218.0727 30946 169
219.0805 82429.6 452
220.0514 3996.7 21
220.0888 14403.7 79
221.0597 69535.9 381
221.0961 13940.5 76
222.0677 35931.2 197
222.1045 3797.4 20
223.0757 9092.5 49
223.1118 3572.4 19
224.0834 7997.5 43
225.0911 13747.2 75
226.0627 2614.2 14
231.0805 32954.8 180
233.0597 17491 96
233.0962 4561.3 25
234.0678 13031.8 71
235.0754 110312.2 605
236.0832 182005 999
237.0911 111886 614
238.0623 108655.3 596
245.0597 1983.7 10
246.0674 9299.9 51
247.0754 124839.9 685
248.0836 32912.8 180
249.0546 15157 83
249.0916 7989.4 43
250.0628 7888.3 43
250.0994 4289.2 23
251.0704 5515.6 30
251.1066 6459.5 35
252.0787 5371.2 29
253.0859 113145.9 621
261.0911 2079 11
263.0704 31357.3 172
264.0782 45209.8 248
265.0859 124975.8 685
266.0571 5091.2 27
267.1017 2819.5 15
277.0855 3695.2 20
279.1017 8382.5 46
281.0808 31396.4 172
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