ACCESSION: MSBNK-NaToxAq-NA003056
RECORD_TITLE: (+)-Chelidonine; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$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$SPLASH: splash10-002k-0390000000-7d80df47cb75b3841531
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0542 C6H7+ 1 79.0542 -0.08
  103.0542 C8H7+ 1 103.0542 -0.02
  115.0542 C9H7+ 1 115.0542 -0.08
  118.0652 C8H8N+ 1 118.0651 0.31
  131.0492 C9H7O+ 1 131.0491 0.6
  133.0282 C8H5O2+ 1 133.0284 -1.63
  135.0442 C8H7O2+ 1 135.0441 0.99
  143.0493 C10H7O+ 1 143.0491 0.82
  146.0601 C9H8NO+ 1 146.06 0.48
  147.0438 C9H7O2+ 1 147.0441 -1.98
  148.052 C9H8O2+ 1 148.0519 0.7
  149.0231 C8H5O3+ 1 149.0233 -1.19
  149.0597 C9H9O2+ 1 149.0597 0.28
  158.0601 C10H8NO+ 1 158.06 0.16
  159.0443 C10H7O2+ 1 159.0441 1.63
  160.0754 C10H10NO+ 1 160.0757 -1.85
  161.0599 C10H9O2+ 1 161.0597 0.94
  163.0391 C9H7O3+ 1 163.039 0.79
  173.0599 C11H9O2+ 1 173.0597 1.39
  175.0394 C10H7O3+ 1 175.039 2.66
  175.0627 C10H9NO2+ 1 175.0628 -0.69
  176.0707 C10H10NO2+ 1 176.0706 0.36
  177.07 C14H9+ 1 177.0699 0.58
  179.0857 C14H11+ 1 179.0855 0.93
  186.0552 C11H8NO2+ 1 186.055 1.45
  187.0391 C11H7O3+ 1 187.039 0.83
  188.0708 C11H10NO2+ 1 188.0706 0.96
  189.07 C15H9+ 1 189.0699 0.76
  190.0778 C15H10+ 1 190.0777 0.44
  191.0855 C15H11+ 1 191.0855 -0.04
  201.0693 C16H9+ 1 201.0699 -3
  205.0649 C15H9O+ 1 205.0648 0.52
  206.0728 C15H10O+ 1 206.0726 1.03
  207.0806 C15H11O+ 1 207.0804 0.65
  209.0599 C14H9O2+ 1 209.0597 0.97
  217.0649 C16H9O+ 1 217.0648 0.58
  218.0735 C16H10O+ 1 218.0726 3.93
  219.0805 C16H11O+ 1 219.0804 0.43
  222.0679 C15H10O2+ 1 222.0675 1.69
  223.0761 C15H11O2+ 1 223.0754 3.33
  233.0598 C16H9O2+ 1 233.0597 0.48
  235.0754 C16H11O2+ 1 235.0754 0.35
  237.0911 C16H13O2+ 1 237.091 0.49
  245.06 C17H9O2+ 1 245.0597 1.14
  246.068 C17H10O2+ 1 246.0675 1.83
  247.0755 C17H11O2+ 1 247.0754 0.72
  249.0912 C17H13O2+ 1 249.091 0.91
  250.0621 C16H10O3+ 1 250.0624 -1.55
  263.0704 C17H11O3+ 1 263.0703 0.54
  265.0861 C17H13O3+ 1 265.0859 0.79
  275.0705 C18H11O3+ 1 275.0703 0.72
  277.0863 C18H13O3+ 1 277.0859 1.4
  278.0586 C17H10O4+ 1 278.0574 4.45
  279.0659 C17H11O4+ 1 279.0652 2.42
  280.0736 C17H12O4+ 1 280.073 2.26
  293.0807 C18H13O4+ 1 293.0808 -0.6
  295.0972 C18H15O4+ 1 295.0965 2.52
  336.1229 C20H18NO4+ 1 336.123 -0.44
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  79.0542 4716 9
  103.0542 4250.2 8
  115.0542 2383.1 4
  118.0652 5985.8 12
  131.0492 15809.5 32
  133.0282 1721.9 3
  135.0442 66937.1 139
  143.0493 6380.4 13
  146.0601 7973.9 16
  147.0438 2232.7 4
  148.052 4142.9 8
  149.0231 2464.9 5
  149.0597 6830.5 14
  158.0601 1307.4 2
  159.0443 15424.2 32
  160.0754 3238.6 6
  161.0599 21103.8 43
  163.0391 65741 136
  173.0599 5071 10
  175.0394 3686.9 7
  175.0627 4332 9
  176.0707 10518.2 21
  177.07 2353.4 4
  179.0857 26208 54
  186.0552 1186.8 2
  187.0391 3012.5 6
  188.0708 57774.3 120
  189.07 208951.8 435
  190.0778 3169.6 6
  191.0855 18290.3 38
  201.0693 1462.3 3
  205.0649 11217.1 23
  206.0728 1029.5 2
  207.0806 42234.6 87
  209.0599 3447.6 7
  217.0649 233880.6 487
  218.0735 3615.9 7
  219.0805 25989.8 54
  222.0679 5164.9 10
  223.0761 1548.8 3
  233.0598 2981.3 6
  235.0754 46243.6 96
  237.0911 51977.7 108
  245.06 27548 57
  246.068 10577.7 22
  247.0755 479672.9 999
  249.0912 3021.6 6
  250.0621 2197.8 4
  263.0704 7843.7 16
  265.0861 34017.5 70
  275.0705 358926.6 747
  277.0863 2440 5
  278.0586 1501 3
  279.0659 1257.2 2
  280.0736 1810 3
  293.0807 4740.1 9
  295.0972 3884.2 8
  336.1229 1299.7 2
//