ACCESSION: MSBNK-NaToxAq-NA003271
RECORD_TITLE: Lycorine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$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 0.623 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 288.1227
MS$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$SPLASH: splash10-00kb-0900000000-ecb4d111dd6504e94838
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0543 C5H7+ 1 67.0542 0.96
  82.0651 C5H8N+ 1 82.0651 -0.51
  83.0491 C5H7O+ 1 83.0491 -0.39
  91.0541 C7H7+ 1 91.0542 -0.89
  94.0649 C6H8N+ 1 94.0651 -2.26
  95.0491 C6H7O+ 1 95.0491 -0.75
  106.0651 C7H8N+ 1 106.0651 -0.62
  107.049 C7H7O+ 1 107.0491 -1.49
  110.0598 C6H8NO+ 1 110.06 -1.95
  111.0678 C6H9NO+ 1 111.0679 -0.69
  112.0756 C6H10NO+ 1 112.0757 -0.68
  119.0491 C8H7O+ 1 119.0491 -0.66
  122.0601 C7H8NO+ 1 122.06 0.78
  124.0756 C7H10NO+ 1 124.0757 -0.75
  132.0444 C8H6NO+ 1 132.0444 0.27
  134.0599 C8H8NO+ 1 134.06 -0.75
  135.044 C8H7O2+ 1 135.0441 -0.59
  136.0519 C8H8O2+ 1 136.0519 0.09
  147.044 C9H7O2+ 1 147.0441 -0.42
  149.0595 C9H9O2+ 1 149.0597 -1.15
  159.0439 C10H7O2+ 1 159.0441 -1.25
  165.0697 C13H9+ 1 165.0699 -0.77
  167.0852 C13H11+ 1 167.0855 -1.96
  169.0893 C12H11N+ 1 169.0886 3.86
  173.0594 C11H9O2+ 1 173.0597 -1.78
  175.0387 C10H7O3+ 1 175.039 -1.27
  177.0546 C10H9O3+ 1 177.0546 -0.38
  183.0801 C13H11O+ 1 183.0804 -1.69
  184.1118 C13H14N+ 1 184.1121 -1.71
  188.071 C11H10NO2+ 1 188.0706 2.01
  193.0884 C14H11N+ 1 193.0886 -1.2
  194.0964 C14H12N+ 1 194.0964 -0.09
  197.0837 C13H11NO+ 1 197.0835 0.96
  198.0915 C13H12NO+ 1 198.0913 0.57
  199.075 C13H11O2+ 1 199.0754 -1.71
  210.0919 C14H12NO+ 1 210.0913 2.68
  212.1069 C14H14NO+ 1 212.107 -0.37
  213.0907 C14H13O2+ 1 213.091 -1.35
  222.0914 C15H12NO+ 1 222.0913 0.16
  224.1066 C15H14NO+ 1 224.107 -1.76
  225.0785 C14H11NO2+ 1 225.0784 0.25
  227.0936 C14H13NO2+ 1 227.0941 -1.97
  228.1025 C14H14NO2+ 1 228.1019 2.58
  237.0789 C15H11NO2+ 1 237.0784 2.04
  240.1016 C15H14NO2+ 1 240.1019 -1.21
  242.1173 C15H16NO2+ 1 242.1176 -0.93
  250.0866 C16H12NO2+ 1 250.0863 1.23
  252.1015 C16H14NO2+ 1 252.1019 -1.61
  270.112 C16H16NO3+ 1 270.1125 -1.72
  288.1233 C16H18NO4+ 1 288.123 0.79
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  67.0543 2695.8 7
  82.0651 9913.6 27
  83.0491 13381.6 37
  91.0541 8298 23
  94.0649 1091.7 3
  95.0491 30432.8 85
  106.0651 8691.1 24
  107.049 1710.7 4
  110.0598 1665.5 4
  111.0678 17793.2 50
  112.0756 20436.4 57
  119.0491 271514.8 764
  122.0601 2947.4 8
  124.0756 14057.4 39
  132.0444 2542.1 7
  134.0599 11460.5 32
  135.044 10381.9 29
  136.0519 3952.8 11
  147.044 354620.5 999
  149.0595 13680.2 38
  159.0439 1920.7 5
  165.0697 1089 3
  167.0852 2016.4 5
  169.0893 1481.4 4
  173.0594 2518.5 7
  175.0387 2404.2 6
  177.0546 27858.9 78
  183.0801 2072.7 5
  184.1118 2933.9 8
  188.071 2485 7
  193.0884 1288.9 3
  194.0964 15621.8 44
  197.0837 3277 9
  198.0915 1164 3
  199.075 3463.6 9
  210.0919 1481.1 4
  212.1069 10500.5 29
  213.0907 1534.7 4
  222.0914 14471.1 40
  224.1066 1116.8 3
  225.0785 4987.3 14
  227.0936 2162.4 6
  228.1025 1759.2 4
  237.0789 1186 3
  240.1016 7954.6 22
  242.1173 5568.4 15
  250.0866 3264.9 9
  252.1015 5101 14
  270.112 13166.9 37
  288.1233 6585.9 18
//