ACCESSION: MSBNK-NaToxAq-NA002675
RECORD_TITLE: (+)-Chelidonine; LC-ESI-ITFT; MS2; CE: 50%; 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 50% (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-0290000000-3eb3b0a19a72f6ddf28c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
131.0492 C9H7O+ 1 131.0491 0.18
133.0286 C8H5O2+ 1 133.0284 1.62
135.0441 C8H7O2+ 1 135.0441 0.58
143.0492 C10H7O+ 1 143.0491 0.76
146.0607 C9H8NO+ 1 146.06 4.49
148.0519 C9H8O2+ 1 148.0519 0.33
149.0235 C8H5O3+ 1 149.0233 0.99
149.0598 C9H9O2+ 1 149.0597 0.52
151.0393 C8H7O3+ 1 151.039 2.07
159.0442 C10H7O2+ 1 159.0441 0.69
161.0598 C10H9O2+ 1 161.0597 0.67
163.0391 C9H7O3+ 1 163.039 0.52
173.0599 C11H9O2+ 1 173.0597 1.09
175.039 C10H7O3+ 1 175.039 0.09
175.0624 C10H9NO2+ 1 175.0628 -2.03
176.0708 C10H10NO2+ 1 176.0706 0.84
187.0391 C11H7O3+ 1 187.039 0.91
188.0707 C11H10NO2+ 1 188.0706 0.39
189.0694 C15H9+ 1 189.0699 -2.71
201.0537 C12H9O3+ 1 201.0546 -4.42
207.0804 C15H11O+ 1 207.0804 -0.03
217.0649 C16H9O+ 1 217.0648 0.58
219.0807 C16H11O+ 1 219.0804 1.26
235.0755 C16H11O2+ 1 235.0754 0.41
237.0911 C16H13O2+ 1 237.091 0.61
245.0599 C17H9O2+ 1 245.0597 0.93
247.0755 C17H11O2+ 1 247.0754 0.63
249.0911 C17H13O2+ 1 249.091 0.39
263.0706 C17H11O3+ 1 263.0703 1.28
265.0861 C17H13O3+ 1 265.0859 0.71
267.0655 C16H11O4+ 1 267.0652 1.1
275.0704 C18H11O3+ 1 275.0703 0.56
277.0863 C18H13O3+ 1 277.0859 1.24
278.0576 C17H10O4+ 1 278.0574 0.89
279.065 C17H11O4+ 1 279.0652 -0.8
293.0809 C18H13O4+ 1 293.0808 0.29
295.0967 C18H15O4+ 1 295.0965 0.62
305.081 C19H13O4+ 1 305.0808 0.47
307.0963 C19H15O4+ 1 307.0965 -0.51
323.0916 C19H15O5+ 1 323.0914 0.51
336.1231 C20H18NO4+ 1 336.123 0.26
354.1338 C20H20NO5+ 1 354.1336 0.63
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
131.0492 2582.9 2
133.0286 2358.6 2
135.0441 111434.7 113
143.0492 9208.9 9
146.0607 3204.1 3
148.0519 1745.5 1
149.0235 5157.3 5
149.0598 7922.1 8
151.0393 3171.2 3
159.0442 13994.7 14
161.0598 48943.9 49
163.0391 104959.5 106
173.0599 19522.5 19
175.039 5677.1 5
175.0624 2157.1 2
176.0708 25907.8 26
187.0391 8291 8
188.0707 59191.2 60
189.0694 7097.2 7
201.0537 1468.9 1
207.0804 8337.2 8
217.0649 33874.4 34
219.0807 4896.8 4
235.0755 25963.1 26
237.0911 46806 47
245.0599 28235.5 28
247.0755 374335.6 380
249.0911 6793.8 6
263.0706 10643 10
265.0861 72301.7 73
267.0655 2590.6 2
275.0704 982889.4 999
277.0863 3923.8 3
278.0576 1474.8 1
279.065 1547.5 1
293.0809 35509.2 36
295.0967 64127.1 65
305.081 74810 76
307.0963 3809.5 3
323.0916 48593.1 49
336.1231 39797.5 40
354.1338 13898.7 14
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