ACCESSION: MSBNK-NaToxAq-NA003640
RECORD_TITLE: Lycorine; 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 2316

CH$NAME: Lycorine
CH$NAME: (1S,17S,18S,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraene-17,18-diol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₇NO₄
CH$EXACT_MASS: 287.1158
CH$SMILES: C1CN2CC3=CC4=C(C=C3[C@H]5[C@H]2C1=C[C@@H]([C@H]5O)O)OCO4
CH$IUPAC: InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1
CH$LINK: CAS 476-28-8
CH$LINK: CHEBI 6601
CH$LINK: KEGG C08532
CH$LINK: PUBCHEM CID:72378
CH$LINK: INCHIKEY XGVJWXAYKUHDOO-DANNLKNASA-N
CH$LINK: CHEMSPIDER 65312
CH$LINK: COMPTOX DTXSID60197208

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 0.625 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 288.1228
MS$FOCUSED_ION: PRECURSOR_M/Z 288.123
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$SPLASH: splash10-014j-1900000000-c976465c2092ee5da76a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.35
  77.0386 C6H5+ 1 77.0386 0.61
  79.0544 C6H7+ 1 79.0542 2.36
  82.0651 C5H8N+ 1 82.0651 0.02
  83.0491 C5H7O+ 1 83.0491 -0.07
  91.0543 C7H7+ 1 91.0542 0.3
  95.0492 C6H7O+ 1 95.0491 0.32
  103.0541 C8H7+ 1 103.0542 -1.22
  106.0653 C7H8N+ 1 106.0651 1.6
  111.0678 C6H9NO+ 1 111.0679 -0.28
  112.0756 C6H10NO+ 1 112.0757 -1.02
  119.0492 C8H7O+ 1 119.0491 0.34
  124.0758 C7H10NO+ 1 124.0757 0.58
  134.0602 C8H8NO+ 1 134.06 1.43
  135.0441 C8H7O2+ 1 135.0441 -0.01
  136.0517 C8H8O2+ 1 136.0519 -1.24
  141.07 C11H9+ 1 141.0699 1.13
  147.0441 C9H7O2+ 1 147.0441 0.44
  149.0597 C9H9O2+ 1 149.0597 0
  152.0624 C12H8+ 1 152.0621 2.26
  159.0435 C10H7O2+ 1 159.0441 -3.72
  165.0695 C13H9+ 1 165.0699 -2.25
  167.0732 C12H9N+ 1 167.073 1.25
  167.0853 C13H11+ 1 167.0855 -1.51
  168.0806 C12H10N+ 1 168.0808 -0.76
  169.0888 C12H11N+ 1 169.0886 1.23
  177.0545 C10H9O3+ 1 177.0546 -0.87
  184.1117 C13H14N+ 1 184.1121 -2.08
  192.0815 C14H10N+ 1 192.0808 3.53
  193.0884 C14H11N+ 1 193.0886 -1.24
  194.0966 C14H12N+ 1 194.0964 0.96
  196.0754 C13H10NO+ 1 196.0757 -1.35
  197.0835 C13H11NO+ 1 197.0835 0.13
  212.0705 C13H10NO2+ 1 212.0706 -0.6
  212.1068 C14H14NO+ 1 212.107 -0.72
  222.0915 C15H12NO+ 1 222.0913 0.62
  225.0785 C14H11NO2+ 1 225.0784 0.43
  226.0863 C14H12NO2+ 1 226.0863 0.09
  250.0859 C16H12NO2+ 1 250.0863 -1.6
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  67.0542 2967.7 12
  77.0386 1859.1 7
  79.0544 2483.6 10
  82.0651 10955.8 44
  83.0491 5461.1 22
  91.0543 51406.6 209
  95.0492 10249.2 41
  103.0541 1245 5
  106.0653 3915.6 15
  111.0678 7272.4 29
  112.0756 4196.3 17
  119.0492 244676.6 999
  124.0758 3398.3 13
  134.0602 3471.1 14
  135.0441 8029.4 32
  136.0517 1350.2 5
  141.07 1315.6 5
  147.0441 170724.4 697
  149.0597 9115 37
  152.0624 1434.9 5
  159.0435 1896.9 7
  165.0695 2152.6 8
  167.0732 1728.9 7
  167.0853 1664.6 6
  168.0806 1930.9 7
  169.0888 2492.6 10
  177.0545 1581.7 6
  184.1117 1628.2 6
  192.0815 1730.9 7
  193.0884 2543.3 10
  194.0966 8128 33
  196.0754 1516.1 6
  197.0835 2813.4 11
  212.0705 1495.8 6
  212.1068 1995.3 8
  222.0915 2418.7 9
  225.0785 1909.3 7
  226.0863 2643.1 10
  250.0859 1408.4 5
//