ACCESSION: MSBNK-NaToxAq-NA003419
RECORD_TITLE: (+)-Chelidonine; LC-ESI-ITFT; MS2; CE: 85%; 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 85% (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$CHROMATOGRAPHY: RETENTION_TIME 7.008 min
AC$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: splash10-000i-0970000000-949767774b8eeba3f124
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0387 C6H5+ 1 77.0386 1.01
79.0542 C6H7+ 1 79.0542 0.23
91.0543 C7H7+ 1 91.0542 0.72
103.0542 C8H7+ 1 103.0542 -0.25
105.0336 C7H5O+ 1 105.0335 0.64
107.0492 C7H7O+ 1 107.0491 0.43
115.0542 C9H7+ 1 115.0542 0.11
118.0651 C8H8N+ 1 118.0651 -0.1
130.0651 C9H8N+ 1 130.0651 -0.37
131.0492 C9H7O+ 1 131.0491 0.15
135.0441 C8H7O2+ 1 135.0441 0.22
143.0492 C10H7O+ 1 143.0491 0.74
146.06 C9H8NO+ 1 146.06 -0.01
147.044 C9H7O2+ 1 147.0441 -0.08
148.0518 C9H8O2+ 1 148.0519 -0.71
149.0596 C9H9O2+ 1 149.0597 -0.41
152.0618 C12H8+ 1 152.0621 -1.35
158.0602 C10H8NO+ 1 158.06 0.86
159.0441 C10H7O2+ 1 159.0441 0.21
160.0757 C10H10NO+ 1 160.0757 0.07
161.0596 C10H9O2+ 1 161.0597 -0.65
162.0547 C9H8NO2+ 1 162.055 -1.49
163.039 C9H7O3+ 1 163.039 0.43
165.07 C13H9+ 1 165.0699 0.52
166.0777 C13H10+ 1 166.0777 0.14
172.0519 C11H8O2+ 1 172.0519 0.22
173.0593 C11H9O2+ 1 173.0597 -2.26
175.0393 C10H7O3+ 1 175.039 1.91
175.0627 C10H9NO2+ 1 175.0628 -0.48
176.0621 C14H8+ 1 176.0621 0.53
176.0708 C10H10NO2+ 1 176.0706 0.91
177.0698 C14H9+ 1 177.0699 -0.26
178.0777 C14H10+ 1 178.0777 0.26
179.0855 C14H11+ 1 179.0855 0.08
186.055 C11H8NO2+ 1 186.055 0.49
188.0706 C11H10NO2+ 1 188.0706 0.07
189.0698 C15H9+ 1 189.0699 -0.21
191.0854 C15H11+ 1 191.0855 -0.7
192.0572 C14H8O+ 1 192.057 1.25
193.0643 C14H9O+ 1 193.0648 -2.71
194.0722 C14H10O+ 1 194.0726 -2.23
201.07 C16H9+ 1 201.0699 0.64
202.0785 C16H10+ 1 202.0777 3.72
205.0647 C15H9O+ 1 205.0648 -0.48
206.073 C15H10O+ 1 206.0726 1.67
207.0804 C15H11O+ 1 207.0804 -0.41
209.0599 C14H9O2+ 1 209.0597 0.86
216.0578 C16H8O+ 1 216.057 3.98
217.0647 C16H9O+ 1 217.0648 -0.55
219.0803 C16H11O+ 1 219.0804 -0.76
220.0521 C15H8O2+ 1 220.0519 0.94
221.0596 C15H9O2+ 1 221.0597 -0.52
222.0672 C15H10O2+ 1 222.0675 -1.35
233.0599 C16H9O2+ 1 233.0597 0.83
234.0678 C16H10O2+ 1 234.0675 1.02
235.0751 C16H11O2+ 1 235.0754 -1.06
237.0908 C16H13O2+ 1 237.091 -0.8
245.0597 C17H9O2+ 1 245.0597 0.15
246.0674 C17H10O2+ 1 246.0675 -0.47
247.0752 C17H11O2+ 1 247.0754 -0.65
263.0705 C17H11O3+ 1 263.0703 0.74
265.0859 C17H13O3+ 1 265.0859 -0.06
275.0701 C18H11O3+ 1 275.0703 -0.56
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
77.0387 7229.1 9
79.0542 15428.7 20
91.0543 1886.5 2
103.0542 20121.8 27
105.0336 5425.6 7
107.0492 2787.4 3
115.0542 7840.9 10
118.0651 16699.4 22
130.0651 4271.7 5
131.0492 21125.3 28
135.0441 64737.4 87
143.0492 4138 5
146.06 9362.1 12
147.044 4692.4 6
148.0518 5780.6 7
149.0596 6815.3 9
152.0618 1735.9 2
158.0602 5803.4 7
159.0441 14396.2 19
160.0757 11255.8 15
161.0596 10292.4 13
162.0547 2908.8 3
163.039 50090 67
165.07 6775.2 9
166.0777 1470.7 1
172.0519 1581.5 2
173.0593 2421.3 3
175.0393 2680.4 3
175.0627 4396.7 5
176.0621 2872.8 3
176.0708 5829.5 7
177.0698 15507 21
178.0777 22014.7 29
179.0855 66776.7 90
186.055 3635.7 4
188.0706 41666.1 56
189.0698 736350 999
191.0854 42148.5 57
192.0572 2263.5 3
193.0643 1199.4 1
194.0722 1724.1 2
201.07 5359.7 7
202.0785 3915 5
205.0647 32509.4 44
206.073 4187.9 5
207.0804 55315.7 75
209.0599 5305.1 7
216.0578 1118.8 1
217.0647 317805.5 431
219.0803 36119.7 49
220.0521 1274 1
221.0596 2455.1 3
222.0672 12004.1 16
233.0599 3754.3 5
234.0678 1663.9 2
235.0751 34657 47
237.0908 31491.4 42
245.0597 16778.9 22
246.0674 39908.1 54
247.0752 301453.6 408
263.0705 3902.7 5
265.0859 7879.1 10
275.0701 107338 145
//
