ACCESSION: MSBNK-NaToxAq-NA003270
RECORD_TITLE: Lycorine; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$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$SPLASH: splash10-00kb-0910000000-68aa3e1add598cdce7c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0541 C5H7+ 1 67.0542 -1.31
  82.0651 C5H8N+ 1 82.0651 0.04
  83.0491 C5H7O+ 1 83.0491 -0.11
  91.0542 C7H7+ 1 91.0542 -0.64
  94.0649 C6H8N+ 1 94.0651 -1.94
  95.0492 C6H7O+ 1 95.0491 0.14
  106.0651 C7H8N+ 1 106.0651 -0.41
  110.0602 C6H8NO+ 1 110.06 1.1
  111.0678 C6H9NO+ 1 111.0679 -0.14
  112.0757 C6H10NO+ 1 112.0757 -0.27
  119.0492 C8H7O+ 1 119.0491 0.17
  122.0601 C7H8NO+ 1 122.06 0.28
  124.0757 C7H10NO+ 1 124.0757 0.05
  132.044 C8H6NO+ 1 132.0444 -2.61
  134.0601 C8H8NO+ 1 134.06 0.16
  135.0441 C8H7O2+ 1 135.0441 0.09
  136.0516 C8H8O2+ 1 136.0519 -1.71
  145.0644 C10H9O+ 1 145.0648 -2.47
  147.0441 C9H7O2+ 1 147.0441 0.2
  149.0597 C9H9O2+ 1 149.0597 -0.33
  155.0855 C12H11+ 1 155.0855 -0.48
  159.0445 C10H7O2+ 1 159.0441 2.5
  165.0697 C13H9+ 1 165.0699 -1.14
  167.0853 C13H11+ 1 167.0855 -1.59
  173.0595 C11H9O2+ 1 173.0597 -1.16
  175.0388 C10H7O3+ 1 175.039 -1.09
  177.0547 C10H9O3+ 1 177.0546 0.22
  183.0803 C13H11O+ 1 183.0804 -0.77
  184.1119 C13H14N+ 1 184.1121 -0.71
  188.0708 C11H10NO2+ 1 188.0706 1.12
  194.0965 C14H12N+ 1 194.0964 0.54
  195.08 C14H11O+ 1 195.0804 -2.09
  197.0845 C13H11NO+ 1 197.0835 4.75
  198.0911 C13H12NO+ 1 198.0913 -1.2
  199.0753 C13H11O2+ 1 199.0754 -0.17
  210.0908 C14H12NO+ 1 210.0913 -2.62
  211.0747 C14H11O2+ 1 211.0754 -2.87
  212.0706 C13H10NO2+ 1 212.0706 -0.19
  212.107 C14H14NO+ 1 212.107 -0.16
  213.0913 C14H13O2+ 1 213.091 1.16
  214.0859 C13H12NO2+ 1 214.0863 -1.83
  222.0914 C15H12NO+ 1 222.0913 0.09
  223.0751 C15H11O2+ 1 223.0754 -1.19
  224.1062 C15H14NO+ 1 224.107 -3.39
  225.0784 C14H11NO2+ 1 225.0784 -0.22
  225.0912 C15H13O2+ 1 225.091 0.92
  226.0857 C14H12NO2+ 1 226.0863 -2.52
  227.0948 C14H13NO2+ 1 227.0941 3.33
  228.1019 C14H14NO2+ 1 228.1019 0.04
  230.1174 C14H16NO2+ 1 230.1176 -0.82
  237.0782 C15H11NO2+ 1 237.0784 -0.92
  238.0858 C15H12NO2+ 1 238.0863 -1.93
  240.1019 C15H14NO2+ 1 240.1019 0.13
  241.0862 C15H13O3+ 1 241.0859 1.24
  242.1177 C15H16NO2+ 1 242.1176 0.77
  250.0854 C16H12NO2+ 1 250.0863 -3.28
  252.1017 C16H14NO2+ 1 252.1019 -0.7
  255.0891 C15H13NO3+ 1 255.089 0.39
  268.0966 C16H14NO3+ 1 268.0968 -0.84
  270.1125 C16H16NO3+ 1 270.1125 -0.02
  288.1232 C16H18NO4+ 1 288.123 0.47
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  67.0541 2098.5 4
  82.0651 10601.5 23
  83.0491 18247 40
  91.0542 4221.1 9
  94.0649 981.8 2
  95.0492 38399 85
  106.0651 9501.2 21
  110.0602 2698.7 5
  111.0678 22005.5 48
  112.0757 32987.9 73
  119.0492 288802.5 641
  122.0601 5501.7 12
  124.0757 22534.2 50
  132.044 2424.9 5
  134.0601 16347.3 36
  135.0441 12814.5 28
  136.0516 4612.6 10
  145.0644 1297.3 2
  147.0441 449455.6 999
  149.0597 14725.2 32
  155.0855 1916.8 4
  159.0445 2049.5 4
  165.0697 1025.8 2
  167.0853 2592.1 5
  173.0595 2808.8 6
  175.0388 2501.3 5
  177.0547 65832.6 146
  183.0803 2970.2 6
  184.1119 3892.4 8
  188.0708 3009.1 6
  194.0965 17023.9 37
  195.08 2651.9 5
  197.0845 3012.6 6
  198.0911 2327.9 5
  199.0753 4787.2 10
  210.0908 1502.6 3
  211.0747 2423.1 5
  212.0706 2243.9 4
  212.107 13439.4 29
  213.0913 2442.7 5
  214.0859 1780 3
  222.0914 22578.2 50
  223.0751 2810.7 6
  224.1062 2866.8 6
  225.0784 6651.7 14
  225.0912 1408.8 3
  226.0857 1699.3 3
  227.0948 2461.1 5
  228.1019 2133.7 4
  230.1174 1290.3 2
  237.0782 2310 5
  238.0858 2892.5 6
  240.1019 13584.9 30
  241.0862 2220.6 4
  242.1177 10203.8 22
  250.0854 3965.9 8
  252.1017 11782.7 26
  255.0891 1258.5 2
  268.0966 1960.1 4
  270.1125 33242.1 73
  288.1232 29265.1 65
//