ACCESSION: MSBNK-NaToxAq-NA003639
RECORD_TITLE: Lycorine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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 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$SPLASH: splash10-014j-1900000000-08011c71ab6a6c7427e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 0.1
  79.0541 C6H7+ 1 79.0542 -1.6
  82.0652 C5H8N+ 1 82.0651 0.39
  83.0492 C5H7O+ 1 83.0491 0.67
  91.0543 C7H7+ 1 91.0542 0.47
  95.0492 C6H7O+ 1 95.0491 0.24
  106.0651 C7H8N+ 1 106.0651 -0.06
  111.0679 C6H9NO+ 1 111.0679 0.41
  112.0756 C6H10NO+ 1 112.0757 -0.88
  115.0545 C9H7+ 1 115.0542 2.3
  119.0492 C8H7O+ 1 119.0491 0.47
  124.0758 C7H10NO+ 1 124.0757 0.52
  134.0599 C8H8NO+ 1 134.06 -0.96
  135.0442 C8H7O2+ 1 135.0441 1.01
  136.052 C8H8O2+ 1 136.0519 1
  141.0697 C11H9+ 1 141.0699 -1.35
  147.0442 C9H7O2+ 1 147.0441 0.64
  149.0598 C9H9O2+ 1 149.0597 0.72
  152.0621 C12H8+ 1 152.0621 0.46
  153.0703 C12H9+ 1 153.0699 2.64
  159.0442 C10H7O2+ 1 159.0441 0.79
  165.0699 C13H9+ 1 165.0699 0.06
  167.0723 C12H9N+ 1 167.073 -3.78
  167.0858 C13H11+ 1 167.0855 1.5
  168.0805 C12H10N+ 1 168.0808 -1.85
  169.089 C12H11N+ 1 169.0886 2.13
  177.0544 C10H9O3+ 1 177.0546 -1.22
  184.1122 C13H14N+ 1 184.1121 0.82
  193.0889 C14H11N+ 1 193.0886 1.61
  194.0965 C14H12N+ 1 194.0964 0.34
  197.0835 C13H11NO+ 1 197.0835 -0.18
  212.0704 C13H10NO2+ 1 212.0706 -1.18
  212.1069 C14H14NO+ 1 212.107 -0.36
  222.0911 C15H12NO+ 1 222.0913 -1.17
  225.0783 C14H11NO2+ 1 225.0784 -0.38
  226.086 C14H12NO2+ 1 226.0863 -1.26
  250.0859 C16H12NO2+ 1 250.0863 -1.35
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  67.0542 2814.8 9
  79.0541 2534.5 8
  82.0652 9683.3 31
  83.0492 7710.9 25
  91.0543 37267.6 122
  95.0492 17934.6 59
  106.0651 6266.9 20
  111.0679 9578.5 31
  112.0756 5148 16
  115.0545 1203.3 3
  119.0492 302898.3 999
  124.0758 6205.6 20
  134.0599 4981.6 16
  135.0442 9736.2 32
  136.052 1564.9 5
  141.0697 1734.9 5
  147.0442 233557.6 770
  149.0598 11546.7 38
  152.0621 1976.3 6
  153.0703 2233.5 7
  159.0442 3067.9 10
  165.0699 1854.4 6
  167.0723 1466.2 4
  167.0858 2753.7 9
  168.0805 1157.2 3
  169.089 2262.4 7
  177.0544 4040.8 13
  184.1122 2104.3 6
  193.0889 3014.1 9
  194.0965 10776.4 35
  197.0835 4234.3 13
  212.0704 1829.5 6
  212.1069 4002.4 13
  222.0911 4142.4 13
  225.0783 2760.3 9
  226.086 1973.7 6
  250.0859 2789.1 9
//