ACCESSION: MSBNK-NaToxAq-NA002676
RECORD_TITLE: (+)-Chelidonine; LC-ESI-ITFT; MS2; CE: 55%; 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 55% (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: splash10-004j-0290000000-f032ed585894787f66d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
131.0491 C9H7O+ 1 131.0491 -0.29
133.0285 C8H5O2+ 1 133.0284 1.05
135.0441 C8H7O2+ 1 135.0441 0.47
143.0492 C10H7O+ 1 143.0491 0.22
146.0601 C9H8NO+ 1 146.06 0.41
148.0519 C9H8O2+ 1 148.0519 -0.09
149.0235 C8H5O3+ 1 149.0233 1.09
149.0597 C9H9O2+ 1 149.0597 -0.1
151.0395 C8H7O3+ 1 151.039 3.38
159.0442 C10H7O2+ 1 159.0441 0.88
161.0598 C10H9O2+ 1 161.0597 0.58
163.039 C9H7O3+ 1 163.039 0.33
173.0598 C11H9O2+ 1 173.0597 0.38
175.0392 C10H7O3+ 1 175.039 1.23
175.0629 C10H9NO2+ 1 175.0628 0.41
176.0707 C10H10NO2+ 1 176.0706 0.32
187.0391 C11H7O3+ 1 187.039 0.58
188.0707 C11H10NO2+ 1 188.0706 0.39
189.0697 C15H9+ 1 189.0699 -0.69
201.0549 C12H9O3+ 1 201.0546 1.5
207.0806 C15H11O+ 1 207.0804 0.56
217.0649 C16H9O+ 1 217.0648 0.51
219.0805 C16H11O+ 1 219.0804 0.36
235.0754 C16H11O2+ 1 235.0754 0.21
237.0911 C16H13O2+ 1 237.091 0.22
245.0599 C17H9O2+ 1 245.0597 0.93
247.0755 C17H11O2+ 1 247.0754 0.44
249.0913 C17H13O2+ 1 249.091 1.19
263.0705 C17H11O3+ 1 263.0703 0.7
265.086 C17H13O3+ 1 265.0859 0.48
267.0657 C16H11O4+ 1 267.0652 1.9
275.0704 C18H11O3+ 1 275.0703 0.34
277.0861 C18H13O3+ 1 277.0859 0.68
278.0579 C17H10O4+ 1 278.0574 1.77
279.0639 C17H11O4+ 1 279.0652 -4.63
293.081 C18H13O4+ 1 293.0808 0.71
295.0966 C18H15O4+ 1 295.0965 0.51
305.081 C19H13O4+ 1 305.0808 0.47
307.0956 C19H15O4+ 1 307.0965 -2.89
323.0916 C19H15O5+ 1 323.0914 0.51
334.1073 C20H16NO4+ 1 334.1074 -0.12
336.1232 C20H18NO4+ 1 336.123 0.35
354.1341 C20H20NO5+ 1 354.1336 1.49
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
131.0491 5936.5 6
133.0285 1154.5 1
135.0441 95839.7 111
143.0492 9721.9 11
146.0601 4693.8 5
148.0519 1787.2 2
149.0235 4142.4 4
149.0597 8278.2 9
151.0395 2494.3 2
159.0442 14990.4 17
161.0598 45602.4 53
163.039 105638.8 123
173.0598 17963.9 20
175.0392 5124.8 5
175.0629 4098 4
176.0707 24908 29
187.0391 7623.8 8
188.0707 67340.3 78
189.0697 19224.5 22
201.0549 2158.7 2
207.0806 15923.1 18
217.0649 71944.6 83
219.0805 10486.3 12
235.0754 36523.3 42
237.0911 57023.6 66
245.0599 33682.2 39
247.0755 469526.1 547
249.0913 5885.5 6
263.0705 12422.6 14
265.086 72484.1 84
267.0657 2338.5 2
275.0704 856645.6 999
277.0861 4191.4 4
278.0579 1718.8 2
279.0639 1431 1
293.081 25345.9 29
295.0966 40403.5 47
305.081 27128.5 31
307.0956 1491.3 1
323.0916 19961.4 23
334.1073 2193.9 2
336.1232 20306.7 23
354.1341 3047 3
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