MassBank MassBank Search Contents Download

MassBank Record: MSBNK-NaToxAq-NA003055

(+)-Chelidonine; LC-ESI-ITFT; MS2; CE: 65%; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-NaToxAq-NA003055
RECORD_TITLE: (+)-Chelidonine; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$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 7.015 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$SPLASH: splash10-002k-0290000000-131e8f0e896c1ec8646a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0543 C6H7+ 1 79.0542 0.99
  103.0543 C8H7+ 1 103.0542 0.57
  115.0542 C9H7+ 1 115.0542 -0.54
  118.0651 C8H8N+ 1 118.0651 -0.08
  131.0492 C9H7O+ 1 131.0491 0.72
  133.0286 C8H5O2+ 1 133.0284 1.12
  135.0441 C8H7O2+ 1 135.0441 0.65
  143.0492 C10H7O+ 1 143.0491 0.07
  146.0601 C9H8NO+ 1 146.06 0.59
  147.0441 C9H7O2+ 1 147.0441 -0.01
  148.0521 C9H8O2+ 1 148.0519 1.53
  149.0234 C8H5O3+ 1 149.0233 0.85
  149.0597 C9H9O2+ 1 149.0597 -0.23
  159.0441 C10H7O2+ 1 159.0441 0.58
  160.0755 C10H10NO+ 1 160.0757 -0.9
  161.0599 C10H9O2+ 1 161.0597 1.04
  163.0391 C9H7O3+ 1 163.039 0.7
  173.0599 C11H9O2+ 1 173.0597 0.95
  175.039 C10H7O3+ 1 175.039 0.39
  175.0631 C10H9NO2+ 1 175.0628 1.75
  176.0707 C10H10NO2+ 1 176.0706 0.79
  179.0857 C14H11+ 1 179.0855 0.76
  187.0393 C11H7O3+ 1 187.039 1.56
  188.0707 C11H10NO2+ 1 188.0706 0.63
  189.07 C15H9+ 1 189.0699 0.52
  191.0857 C15H11+ 1 191.0855 0.68
  205.0648 C15H9O+ 1 205.0648 0.07
  207.0805 C15H11O+ 1 207.0804 0.5
  209.0597 C14H9O2+ 1 209.0597 -0.12
  217.0649 C16H9O+ 1 217.0648 0.37
  219.0806 C16H11O+ 1 219.0804 0.64
  222.0678 C15H10O2+ 1 222.0675 1.28
  233.0593 C16H9O2+ 1 233.0597 -1.81
  235.0754 C16H11O2+ 1 235.0754 0.03
  237.0911 C16H13O2+ 1 237.091 0.23
  245.06 C17H9O2+ 1 245.0597 1.26
  246.0687 C17H10O2+ 1 246.0675 4.62
  247.0755 C17H11O2+ 1 247.0754 0.41
  249.091 C17H13O2+ 1 249.091 -0.19
  250.0617 C16H10O3+ 1 250.0624 -2.96
  263.0706 C17H11O3+ 1 263.0703 1.35
  265.0861 C17H13O3+ 1 265.0859 0.79
  275.0704 C18H11O3+ 1 275.0703 0.5
  277.0862 C18H13O3+ 1 277.0859 0.96
  278.0573 C17H10O4+ 1 278.0574 -0.05
  293.0807 C18H13O4+ 1 293.0808 -0.29
  295.097 C18H15O4+ 1 295.0965 1.69
  305.0809 C19H13O4+ 1 305.0808 0.11
  334.1061 C20H16NO4+ 1 334.1074 -3.84
  336.124 C20H18NO4+ 1 336.123 2.83
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  79.0543 2868.2 5
  103.0543 2035.6 3
  115.0542 2531.2 4
  118.0651 3962 7
  131.0492 14296.3 26
  133.0286 1859.5 3
  135.0441 76627.5 143
  143.0492 8454.9 15
  146.0601 7060.5 13
  147.0441 1232.9 2
  148.0521 3872.3 7
  149.0234 2930.8 5
  149.0597 7313.5 13
  159.0441 15076.6 28
  160.0755 1695.9 3
  161.0599 29189 54
  163.0391 86067 161
  173.0599 8434.8 15
  175.039 3715.4 6
  175.0631 4087.8 7
  176.0707 16193.5 30
  179.0857 15116.9 28
  187.0393 5327.5 9
  188.0707 61328.1 114
  189.07 120655.1 226
  191.0857 9786.4 18
  205.0648 9078.2 17
  207.0805 34465.9 64
  209.0597 2786.4 5
  217.0649 193060.9 361
  219.0806 20925.9 39
  222.0678 3874 7
  233.0593 3305.4 6
  235.0754 47956.1 89
  237.0911 58738.8 110
  245.06 34988.6 65
  246.0687 4856.4 9
  247.0755 532814.2 999
  249.091 5402.2 10
  250.0617 2824.3 5
  263.0706 9427.8 17
  265.0861 47364.2 88
  275.0704 521520.7 977
  277.0862 3446.2 6
  278.0573 3297.8 6
  293.0807 9369.7 17
  295.097 9165.8 17
  305.0809 5486.5 10
  334.1061 1855 3
  336.124 4456.2 8
//

system version 2.2
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo