ACCESSION: MSBNK-NaToxAq-NA003420
RECORD_TITLE: (+)-Chelidonine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$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$SPLASH: splash10-000i-0950000000-4f5b4b2771874189a6cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0387 C6H5+ 1 77.0386 1.21
  79.0543 C6H7+ 1 79.0542 1.2
  91.0543 C7H7+ 1 91.0542 0.72
  103.0543 C8H7+ 1 103.0542 0.78
  105.0336 C7H5O+ 1 105.0335 1.3
  107.0489 C7H7O+ 1 107.0491 -1.85
  115.0543 C9H7+ 1 115.0542 0.64
  117.0571 C8H7N+ 1 117.0573 -1.8
  118.0652 C8H8N+ 1 118.0651 0.61
  119.0494 C8H7O+ 1 119.0491 1.75
  130.0652 C9H8N+ 1 130.0651 0.92
  131.0493 C9H7O+ 1 131.0491 0.84
  132.0811 C9H10N+ 1 132.0808 2.3
  135.0442 C8H7O2+ 1 135.0441 1.01
  143.0492 C10H7O+ 1 143.0491 0.1
  146.0601 C9H8NO+ 1 146.06 0.51
  147.0443 C9H7O2+ 1 147.0441 1.37
  148.052 C9H8O2+ 1 148.0519 0.94
  149.06 C9H9O2+ 1 149.0597 1.85
  158.0601 C10H8NO+ 1 158.06 0.18
  159.0443 C10H7O2+ 1 159.0441 1.36
  160.0758 C10H10NO+ 1 160.0757 0.84
  161.0598 C10H9O2+ 1 161.0597 0.29
  162.055 C9H8NO2+ 1 162.055 0.3
  163.0392 C9H7O3+ 1 163.039 1.27
  165.07 C13H9+ 1 165.0699 0.52
  166.0771 C13H10+ 1 166.0777 -3.81
  175.0395 C10H7O3+ 1 175.039 2.87
  175.0634 C10H9NO2+ 1 175.0628 3.45
  176.0621 C14H8+ 1 176.0621 0.18
  176.0709 C10H10NO2+ 1 176.0706 1.6
  177.07 C14H9+ 1 177.0699 0.69
  178.0778 C14H10+ 1 178.0777 0.6
  179.0857 C14H11+ 1 179.0855 0.93
  186.0551 C11H8NO2+ 1 186.055 0.57
  188.0707 C11H10NO2+ 1 188.0706 0.64
  189.07 C15H9+ 1 189.0699 0.76
  191.0855 C15H11+ 1 191.0855 0.1
  192.0572 C14H8O+ 1 192.057 1.17
  193.0645 C14H9O+ 1 193.0648 -1.6
  194.0728 C14H10O+ 1 194.0726 0.92
  201.0699 C16H9+ 1 201.0699 -0.04
  202.0784 C16H10+ 1 202.0777 3.5
  204.057 C15H8O+ 1 204.057 0.28
  205.0648 C15H9O+ 1 205.0648 0.27
  206.0731 C15H10O+ 1 206.0726 2.55
  207.0806 C15H11O+ 1 207.0804 0.62
  209.0595 C14H9O2+ 1 209.0597 -0.75
  217.0649 C16H9O+ 1 217.0648 0.3
  219.0805 C16H11O+ 1 219.0804 0.08
  220.0517 C15H8O2+ 1 220.0519 -0.93
  221.0601 C15H9O2+ 1 221.0597 1.69
  222.0675 C15H10O2+ 1 222.0675 -0.11
  233.0597 C16H9O2+ 1 233.0597 -0.09
  234.0675 C16H10O2+ 1 234.0675 -0.15
  235.0754 C16H11O2+ 1 235.0754 0.24
  237.091 C16H13O2+ 1 237.091 -0.03
  245.0599 C17H9O2+ 1 245.0597 0.84
  246.0676 C17H10O2+ 1 246.0675 0.15
  247.0755 C17H11O2+ 1 247.0754 0.46
  263.0695 C17H11O3+ 1 263.0703 -2.85
  265.0865 C17H13O3+ 1 265.0859 2.36
  275.0704 C18H11O3+ 1 275.0703 0.44
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  77.0387 9659.9 11
  79.0543 17102.3 20
  91.0543 5665.4 6
  103.0543 22438.3 27
  105.0336 6111.4 7
  107.0489 1320.4 1
  115.0543 8646.6 10
  117.0571 1268.5 1
  118.0652 16122.3 19
  119.0494 1414 1
  130.0652 6151 7
  131.0493 22454.5 27
  132.0811 1592.6 1
  135.0442 54175.4 66
  143.0492 3808.8 4
  146.0601 7999.3 9
  147.0443 4051.9 4
  148.052 4422.6 5
  149.06 4983.9 6
  158.0601 5973.6 7
  159.0443 9844.3 12
  160.0758 12495.2 15
  161.0598 5904.7 7
  162.055 1297 1
  163.0392 32924.2 40
  165.07 9273.5 11
  166.0771 2084.6 2
  175.0395 1704.5 2
  175.0634 3539.4 4
  176.0621 4448.4 5
  176.0709 3108.1 3
  177.07 19260.2 23
  178.0778 29876.6 36
  179.0857 68273 83
  186.0551 3732.3 4
  188.0707 30982.9 37
  189.07 818752.8 999
  191.0855 38224.9 46
  192.0572 3039.1 3
  193.0645 1584.7 1
  194.0728 1643.5 2
  201.0699 6221.9 7
  202.0784 3844.7 4
  204.057 1302.8 1
  205.0648 30422.1 37
  206.0731 2663.7 3
  207.0806 44479.2 54
  209.0595 4201.5 5
  217.0649 246366.3 300
  219.0805 29138.1 35
  220.0517 1865.4 2
  221.0601 2339.7 2
  222.0675 11210.6 13
  233.0597 3059.8 3
  234.0675 2446.1 2
  235.0754 24546.6 29
  237.091 18926.2 23
  245.0599 9742.2 11
  246.0676 47130.3 57
  247.0755 187024.3 228
  263.0695 3100.3 3
  265.0865 4787.7 5
  275.0704 53508.3 65
//