ACCESSION: MSBNK-NaToxAq-NA003269
RECORD_TITLE: Lycorine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$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$SPLASH: splash10-00kb-0920000000-237a4129a3030d08cfb5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.054 C5H7+ 1 67.0542 -3.36
  82.0651 C5H8N+ 1 82.0651 -0.33
  83.0491 C5H7O+ 1 83.0491 -0.3
  91.0544 C7H7+ 1 91.0542 2.13
  95.0491 C6H7O+ 1 95.0491 -0.34
  106.0651 C7H8N+ 1 106.0651 -0.05
  110.0599 C6H8NO+ 1 110.06 -1.19
  111.0678 C6H9NO+ 1 111.0679 -0.21
  112.0756 C6H10NO+ 1 112.0757 -0.54
  119.0491 C8H7O+ 1 119.0491 -0.34
  122.06 C7H8NO+ 1 122.06 -0.15
  124.0757 C7H10NO+ 1 124.0757 -0.32
  132.0444 C8H6NO+ 1 132.0444 -0.19
  134.06 C8H8NO+ 1 134.06 -0.07
  135.044 C8H7O2+ 1 135.0441 -0.25
  136.0519 C8H8O2+ 1 136.0519 -0.03
  145.0647 C10H9O+ 1 145.0648 -0.68
  147.044 C9H7O2+ 1 147.0441 -0.22
  149.0596 C9H9O2+ 1 149.0597 -0.84
  155.086 C12H11+ 1 155.0855 2.76
  167.0855 C13H11+ 1 167.0855 0.05
  173.0599 C11H9O2+ 1 173.0597 1.3
  175.039 C10H7O3+ 1 175.039 0.13
  177.0546 C10H9O3+ 1 177.0546 -0.3
  183.0809 C13H11O+ 1 183.0804 2.39
  184.1123 C13H14N+ 1 184.1121 1.03
  188.0704 C11H10NO2+ 1 188.0706 -1.23
  194.0963 C14H12N+ 1 194.0964 -0.41
  195.0806 C14H11O+ 1 195.0804 1.04
  197.0838 C13H11NO+ 1 197.0835 1.35
  198.0912 C13H12NO+ 1 198.0913 -0.82
  199.0752 C13H11O2+ 1 199.0754 -0.86
  211.0755 C14H11O2+ 1 211.0754 0.52
  212.0699 C13H10NO2+ 1 212.0706 -3.14
  212.1069 C14H14NO+ 1 212.107 -0.59
  213.0913 C14H13O2+ 1 213.091 1.23
  214.0854 C13H12NO2+ 1 214.0863 -3.97
  222.0913 C15H12NO+ 1 222.0913 -0.39
  223.0755 C15H11O2+ 1 223.0754 0.59
  224.1071 C15H14NO+ 1 224.107 0.69
  225.0782 C14H11NO2+ 1 225.0784 -0.97
  225.0909 C15H13O2+ 1 225.091 -0.37
  226.0866 C14H12NO2+ 1 226.0863 1.33
  227.0934 C14H13NO2+ 1 227.0941 -3.05
  228.1018 C14H14NO2+ 1 228.1019 -0.63
  230.1168 C14H16NO2+ 1 230.1176 -3.41
  238.0865 C15H12NO2+ 1 238.0863 1.14
  240.1018 C15H14NO2+ 1 240.1019 -0.63
  241.0863 C15H13O3+ 1 241.0859 1.49
  242.1175 C15H16NO2+ 1 242.1176 -0.17
  250.086 C16H12NO2+ 1 250.0863 -0.9
  251.0936 C16H13NO2+ 1 251.0941 -1.92
  252.1018 C16H14NO2+ 1 252.1019 -0.58
  255.0884 C15H13NO3+ 1 255.089 -2.3
  268.0959 C16H14NO3+ 1 268.0968 -3.46
  270.1123 C16H16NO3+ 1 270.1125 -0.47
  288.123 C16H18NO4+ 1 288.123 -0.06
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  67.054 3389.5 7
  82.0651 11352.9 24
  83.0491 20080.4 42
  91.0544 1390.5 2
  95.0491 44429.5 94
  106.0651 11513.3 24
  110.0599 3898.4 8
  111.0678 20717.1 44
  112.0756 42237.5 89
  119.0491 248197.2 528
  122.06 5519.2 11
  124.0757 28944.8 61
  132.0444 3030.9 6
  134.06 18331.9 39
  135.044 12817.4 27
  136.0519 4086.2 8
  145.0647 1548.8 3
  147.044 469476.5 999
  149.0596 12653.2 26
  155.086 1111.6 2
  167.0855 2645.5 5
  173.0599 5155.8 10
  175.039 4168.8 8
  177.0546 113420.6 241
  183.0809 2745.6 5
  184.1123 3226.5 6
  188.0704 3557.2 7
  194.0963 14763 31
  195.0806 3120.5 6
  197.0838 2400.4 5
  198.0912 2006.5 4
  199.0752 6642.4 14
  211.0755 2178.5 4
  212.0699 1366.9 2
  212.1069 12533.1 26
  213.0913 3800.2 8
  214.0854 3460.4 7
  222.0913 31430 66
  223.0755 2831.6 6
  224.1071 3050.7 6
  225.0782 5332.6 11
  225.0909 3257.1 6
  226.0866 1483.5 3
  227.0934 2568.6 5
  228.1018 2860.1 6
  230.1168 1529.2 3
  238.0865 1925 4
  240.1018 15437.3 32
  241.0863 2918.5 6
  242.1175 13639.7 29
  250.086 2977.3 6
  251.0936 1817.7 3
  252.1018 21806.7 46
  255.0884 2516.5 5
  268.0959 2466.1 5
  270.1123 64255.4 136
  288.123 76486 162
//