ACCESSION: MSBNK-NaToxAq-NA003057
RECORD_TITLE: (+)-Chelidonine; LC-ESI-ITFT; MS2; CE: 75%; 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 2255
CH$NAME: (+)-Chelidonine
CH$NAME: Chelidonine
CH$NAME: (1S,12S,13R)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H19NO5
CH$EXACT_MASS: 353.1263
CH$SMILES: CN1Cc2c(ccc3c2OCO3)[C@@H]4[C@H]1c5cc6c(cc5C[C@@H]4O)OCO6
CH$IUPAC: InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1
CH$LINK: CAS
476-32-4
CH$LINK: CHEBI
31389
CH$LINK: KEGG
C12242
CH$LINK: PUBCHEM
CID:197810
CH$LINK: INCHIKEY
GHKISGDRQRSCII-ZOCIIQOWSA-N
CH$LINK: CHEMSPIDER
171216
CH$LINK: COMPTOX
DTXSID10878474
AC$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 75% (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$CHROMATOGRAPHY: RETENTION_TIME 7.015 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 354.1337
MS$FOCUSED_ION: PRECURSOR_M/Z 354.1336
MS$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: splash10-000j-0590000000-27e469aebcfef3e555f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0387 C6H5+ 1 77.0386 2.15
79.0544 C6H7+ 1 79.0542 1.57
91.0541 C7H7+ 1 91.0542 -1.22
103.0544 C8H7+ 1 103.0542 1.53
105.0337 C7H5O+ 1 105.0335 1.75
115.0545 C9H7+ 1 115.0542 1.98
118.0653 C8H8N+ 1 118.0651 1.15
131.0493 C9H7O+ 1 131.0491 0.95
135.0442 C8H7O2+ 1 135.0441 0.99
143.0495 C10H7O+ 1 143.0491 2.21
146.0601 C9H8NO+ 1 146.06 0.38
147.0443 C9H7O2+ 1 147.0441 1.65
148.0518 C9H8O2+ 1 148.0519 -0.22
149.0236 C8H5O3+ 1 149.0233 1.57
149.0597 C9H9O2+ 1 149.0597 -0.13
158.0602 C10H8NO+ 1 158.06 1.03
159.0442 C10H7O2+ 1 159.0441 1.15
160.0758 C10H10NO+ 1 160.0757 0.82
161.0599 C10H9O2+ 1 161.0597 1.32
163.0392 C9H7O3+ 1 163.039 1.17
173.0601 C11H9O2+ 1 173.0597 2.1
175.0398 C10H7O3+ 1 175.039 4.66
175.0628 C10H9NO2+ 1 175.0628 -0.08
176.0709 C10H10NO2+ 1 176.0706 1.4
177.0702 C14H9+ 1 177.0699 1.87
178.0779 C14H10+ 1 178.0777 1.01
179.0857 C14H11+ 1 179.0855 1.01
186.055 C11H8NO2+ 1 186.055 0.3
187.0382 C11H7O3+ 1 187.039 -3.91
188.0708 C11H10NO2+ 1 188.0706 1.12
189.0701 C15H9+ 1 189.0699 1
190.0779 C15H10+ 1 190.0777 1
191.0857 C15H11+ 1 191.0855 0.76
201.0706 C16H9+ 1 201.0699 3.6
205.0649 C15H9O+ 1 205.0648 0.59
207.0806 C15H11O+ 1 207.0804 0.87
209.0602 C14H9O2+ 1 209.0597 2.14
217.065 C16H9O+ 1 217.0648 0.93
218.0729 C16H10O+ 1 218.0726 1.48
219.0806 C16H11O+ 1 219.0804 0.57
222.0678 C15H10O2+ 1 222.0675 1.08
223.0746 C15H11O2+ 1 223.0754 -3.58
233.0596 C16H9O2+ 1 233.0597 -0.37
235.0755 C16H11O2+ 1 235.0754 0.48
237.0912 C16H13O2+ 1 237.091 0.62
245.06 C17H9O2+ 1 245.0597 1.2
246.0677 C17H10O2+ 1 246.0675 0.83
247.0756 C17H11O2+ 1 247.0754 0.96
249.0913 C17H13O2+ 1 249.091 1.34
250.0632 C16H10O3+ 1 250.0624 2.9
263.0705 C17H11O3+ 1 263.0703 0.89
265.0861 C17H13O3+ 1 265.0859 0.56
274.0616 C18H10O3+ 1 274.0624 -3.23
275.0705 C18H11O3+ 1 275.0703 0.95
278.0568 C17H10O4+ 1 278.0574 -1.91
293.0815 C18H13O4+ 1 293.0808 2.42
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
77.0387 1557.5 4
79.0544 6422.7 17
91.0541 1401.1 3
103.0544 5214.4 14
105.0337 1646.1 4
115.0545 3423.7 9
118.0653 7020.7 19
131.0493 14249.9 38
135.0442 59362.7 162
143.0495 4800.2 13
146.0601 7009.2 19
147.0443 2021.8 5
148.0518 4012.1 10
149.0236 1854.5 5
149.0597 5719.2 15
158.0602 2320.4 6
159.0442 12056.5 32
160.0758 4622.5 12
161.0599 14006.5 38
163.0392 52400 143
173.0601 3145.9 8
175.0398 2265.8 6
175.0628 2977.3 8
176.0709 8444.9 23
177.0702 3921.7 10
178.0779 4888.9 13
179.0857 36680.2 100
186.055 1330.6 3
187.0382 2865.9 7
188.0708 44366.1 121
189.0701 294832.4 804
190.0779 6290 17
191.0857 21825.1 59
201.0706 1994.1 5
205.0649 15443.7 42
207.0806 39800.9 108
209.0602 3513.4 9
217.065 229411.5 626
218.0729 5578.8 15
219.0806 26741.6 72
222.0678 5847.8 15
223.0746 2267.6 6
233.0596 3137.8 8
235.0755 42572.3 116
237.0912 39786.3 108
245.06 21103.5 57
246.0677 15324.1 41
247.0756 365970.4 999
249.0913 1394.8 3
250.0632 2880.6 7
263.0705 4450 12
265.0861 19771.5 53
274.0616 1409.3 3
275.0705 211534.5 577
278.0568 1309 3
293.0815 2937.4 8
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