ACCESSION: MSBNK-NaToxAq-NA002894
RECORD_TITLE: Lycorine; LC-ESI-ITFT; MS2; CE: 35%; R=15000; [M+H]+
DATE: 2020.02.21
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$MASS_SPECTROMETRY: COLLISION_ENERGY 35% (nominal)
AC$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 0.632 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$SPLASH: splash10-000i-0190000000-c874066b62b31ed7a7fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.065 C5H8N+ 1 82.0651 -1.16
  83.0492 C5H7O+ 1 83.0491 0.38
  95.0491 C6H7O+ 1 95.0491 0.01
  110.0601 C6H8NO+ 1 110.06 0.26
  111.068 C6H9NO+ 1 111.0679 1.01
  112.0756 C6H10NO+ 1 112.0757 -0.42
  119.0491 C8H7O+ 1 119.0491 -0.39
  122.0598 C7H8NO+ 1 122.06 -1.97
  124.0756 C7H10NO+ 1 124.0757 -0.77
  134.0601 C8H8NO+ 1 134.06 0.32
  135.0441 C8H7O2+ 1 135.0441 0.13
  147.0441 C9H7O2+ 1 147.0441 0.03
  152.0708 C8H10NO2+ 1 152.0706 1.11
  175.0391 C10H7O3+ 1 175.039 0.79
  177.0546 C10H9O3+ 1 177.0546 0.02
  194.0962 C14H12N+ 1 194.0964 -1.11
  199.0754 C13H11O2+ 1 199.0754 0.01
  213.0911 C14H13O2+ 1 213.091 0.43
  222.0912 C15H12NO+ 1 222.0913 -0.54
  225.0908 C15H13O2+ 1 225.091 -0.85
  228.1022 C14H14NO2+ 1 228.1019 1.44
  240.101 C15H14NO2+ 1 240.1019 -3.89
  241.086 C15H13O3+ 1 241.0859 0.21
  242.1177 C15H16NO2+ 1 242.1176 0.76
  252.1017 C16H14NO2+ 1 252.1019 -0.78
  270.1124 C16H16NO3+ 1 270.1125 -0.2
  288.1231 C16H18NO4+ 1 288.123 0.11
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  82.065 2176.7 2
  83.0492 3329.3 3
  95.0491 9495.5 9
  110.0601 1343.8 1
  111.068 2208.5 2
  112.0756 20111.5 20
  119.0491 11513.6 11
  122.0598 1065.8 1
  124.0756 10187.9 10
  134.0601 3603.7 3
  135.0441 2513.7 2
  147.0441 50465.4 50
  152.0708 2451.8 2
  175.0391 1138.3 1
  177.0546 64806 65
  194.0962 1355.1 1
  199.0754 2625.6 2
  213.0911 1562.5 1
  222.0912 8150.2 8
  225.0908 3685.6 3
  228.1022 1626.9 1
  240.101 1222.1 1
  241.086 2198.6 2
  242.1177 4892.9 4
  252.1017 15152.5 15
  270.1124 68702.1 69
  288.1231 994316.1 999
//