ACCESSION: MSBNK-NaToxAq-NA002672
RECORD_TITLE: (+)-Chelidonine; LC-ESI-ITFT; MS2; CE: 35%; 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 35% (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: splash10-0kk9-0169000000-30fa04db382a77b7c61c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
133.0285 C8H5O2+ 1 133.0284 0.7
135.0441 C8H7O2+ 1 135.0441 0.24
143.0491 C10H7O+ 1 143.0491 -0.1
149.0234 C8H5O3+ 1 149.0233 0.37
149.0599 C9H9O2+ 1 149.0597 1.54
151.039 C8H7O3+ 1 151.039 0.25
159.0441 C10H7O2+ 1 159.0441 0.02
161.0598 C10H9O2+ 1 161.0597 0.39
163.039 C9H7O3+ 1 163.039 0.15
173.0598 C11H9O2+ 1 173.0597 0.56
175.0388 C10H7O3+ 1 175.039 -0.78
176.0707 C10H10NO2+ 1 176.0706 0.41
187.0391 C11H7O3+ 1 187.039 0.83
188.0707 C11H10NO2+ 1 188.0706 0.31
235.0743 C16H11O2+ 1 235.0754 -4.39
237.091 C16H13O2+ 1 237.091 -0.23
245.0595 C17H9O2+ 1 245.0597 -0.87
247.0754 C17H11O2+ 1 247.0754 0.2
263.0701 C17H11O3+ 1 263.0703 -0.46
265.086 C17H13O3+ 1 265.0859 0.37
267.0651 C16H11O4+ 1 267.0652 -0.38
275.0703 C18H11O3+ 1 275.0703 0.23
277.0851 C18H13O3+ 1 277.0859 -2.95
293.0809 C18H13O4+ 1 293.0808 0.19
295.0966 C18H15O4+ 1 295.0965 0.41
305.0809 C19H13O4+ 1 305.0808 0.17
307.0966 C19H15O4+ 1 307.0965 0.38
323.0915 C19H15O5+ 1 323.0914 0.23
336.1231 C20H18NO4+ 1 336.123 0.08
354.1337 C20H20NO5+ 1 354.1336 0.28
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
133.0285 1968.2 3
135.0441 82634.4 128
143.0491 4401.4 6
149.0234 2849.6 4
149.0599 3392.7 5
151.039 2396 3
159.0441 4876.7 7
161.0598 32460.4 50
163.039 54850 85
173.0598 12530.5 19
175.0388 2196.9 3
176.0707 15050.5 23
187.0391 3250.8 5
188.0707 15028.8 23
235.0743 1686.4 2
237.091 3610.8 5
245.0595 3381.7 5
247.0754 70195.1 109
263.0701 2202.8 3
265.086 18765.8 29
267.0651 2580.6 4
275.0703 643197.4 999
277.0851 1723.9 2
293.0809 27525.9 42
295.0966 89574.8 139
305.0809 385449.4 598
307.0966 7074 10
323.0915 322074.5 500
336.1231 97341.5 151
354.1337 442362.4 687
//
