ACCESSION: MSBNK-NaToxAq-NA002673
RECORD_TITLE: (+)-Chelidonine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2020.02.21
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 40% (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$CHROMATOGRAPHY: RETENTION_TIME 6.949 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 354.1336
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: splash10-004i-0295000000-2be858da1e3a3cb2f202
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
133.0282 C8H5O2+ 1 133.0284 -1.25
135.0441 C8H7O2+ 1 135.0441 0.02
143.0493 C10H7O+ 1 143.0491 0.86
149.0233 C8H5O3+ 1 149.0233 -0.34
149.0598 C9H9O2+ 1 149.0597 0.52
151.0391 C8H7O3+ 1 151.039 0.76
159.0441 C10H7O2+ 1 159.0441 0.4
161.0597 C10H9O2+ 1 161.0597 0.2
163.039 C9H7O3+ 1 163.039 -0.04
173.0597 C11H9O2+ 1 173.0597 0.03
175.0391 C10H7O3+ 1 175.039 0.96
176.0706 C10H10NO2+ 1 176.0706 -0.2
187.039 C11H7O3+ 1 187.039 0.34
188.0706 C11H10NO2+ 1 188.0706 0.07
201.0547 C12H9O3+ 1 201.0546 0.43
207.0804 C15H11O+ 1 207.0804 -0.4
217.0649 C16H9O+ 1 217.0648 0.65
235.0754 C16H11O2+ 1 235.0754 0.28
237.0909 C16H13O2+ 1 237.091 -0.49
245.0598 C17H9O2+ 1 245.0597 0.5
247.0753 C17H11O2+ 1 247.0754 -0.05
249.0913 C17H13O2+ 1 249.091 1.37
263.0707 C17H11O3+ 1 263.0703 1.74
265.0859 C17H13O3+ 1 265.0859 0.02
267.0645 C16H11O4+ 1 267.0652 -2.67
275.0702 C18H11O3+ 1 275.0703 -0.11
277.0861 C18H13O3+ 1 277.0859 0.68
279.065 C17H11O4+ 1 279.0652 -0.8
293.0809 C18H13O4+ 1 293.0808 0.08
295.0965 C18H15O4+ 1 295.0965 0
305.0807 C19H13O4+ 1 305.0808 -0.33
307.0959 C19H15O4+ 1 307.0965 -2
323.0914 C19H15O5+ 1 323.0914 -0.06
336.123 C20H18NO4+ 1 336.123 -0.19
354.1337 C20H20NO5+ 1 354.1336 0.2
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
133.0282 2234 2
135.0441 115969.2 123
143.0493 5711.2 6
149.0233 5167.2 5
149.0598 5397.4 5
151.0391 4186.4 4
159.0441 7827.1 8
161.0597 45934 48
163.039 85296.4 90
173.0597 18944.1 20
175.0391 4807.9 5
176.0706 22523.8 23
187.039 4454.5 4
188.0706 31831.7 33
201.0547 2100 2
207.0804 1324.2 1
217.0649 3298.9 3
235.0754 7412.2 7
237.0909 15732.1 16
245.0598 10866.9 11
247.0753 160510.9 170
249.0913 2252.5 2
263.0707 4899.4 5
265.0859 41242.6 43
267.0645 2980.8 3
275.0702 941391 999
277.0861 2771.6 2
279.065 1798.9 1
293.0809 43071.4 45
295.0965 109159.7 115
305.0807 288827.9 306
307.0959 6151.9 6
323.0914 243876.8 258
336.123 95020.5 100
354.1337 187631.8 199
//
