ACCESSION: MSBNK-NaToxAq-NA003272
RECORD_TITLE: Lycorine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$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$SPLASH: splash10-00kb-0900000000-75fd929efc0a0d912e74
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0541 C5H7+ 1 67.0542 -1.65
  82.0651 C5H8N+ 1 82.0651 -0.33
  83.0491 C5H7O+ 1 83.0491 -0.67
  91.0542 C7H7+ 1 91.0542 -0.39
  95.0491 C6H7O+ 1 95.0491 -0.42
  106.065 C7H8N+ 1 106.0651 -0.77
  107.0489 C7H7O+ 1 107.0491 -2.06
  111.0678 C6H9NO+ 1 111.0679 -0.35
  112.0756 C6H10NO+ 1 112.0757 -0.88
  119.0491 C8H7O+ 1 119.0491 -0.4
  122.0603 C7H8NO+ 1 122.06 2.53
  124.0757 C7H10NO+ 1 124.0757 0.29
  134.06 C8H8NO+ 1 134.06 -0.53
  135.044 C8H7O2+ 1 135.0441 -0.14
  136.0519 C8H8O2+ 1 136.0519 0.31
  147.044 C9H7O2+ 1 147.0441 -0.32
  149.0597 C9H9O2+ 1 149.0597 -0.13
  159.0435 C10H7O2+ 1 159.0441 -3.26
  167.0856 C13H11+ 1 167.0855 0.33
  169.0883 C12H11N+ 1 169.0886 -1.65
  173.0593 C11H9O2+ 1 173.0597 -2.13
  177.0545 C10H9O3+ 1 177.0546 -0.47
  183.0808 C13H11O+ 1 183.0804 2.06
  184.1124 C13H14N+ 1 184.1121 1.94
  194.0965 C14H12N+ 1 194.0964 0.3
  195.0803 C14H11O+ 1 195.0804 -0.84
  197.0826 C13H11NO+ 1 197.0835 -4.46
  198.0911 C13H12NO+ 1 198.0913 -0.97
  210.0923 C14H12NO+ 1 210.0913 4.64
  212.1068 C14H14NO+ 1 212.107 -1.02
  222.0912 C15H12NO+ 1 222.0913 -0.74
  225.0789 C14H11NO2+ 1 225.0784 2.15
  226.0851 C14H12NO2+ 1 226.0863 -4.95
  237.0788 C15H11NO2+ 1 237.0784 1.46
  238.086 C15H12NO2+ 1 238.0863 -0.97
  240.1022 C15H14NO2+ 1 240.1019 1.21
  242.1172 C15H16NO2+ 1 242.1176 -1.62
  250.0858 C16H12NO2+ 1 250.0863 -1.88
  251.093 C16H13NO2+ 1 251.0941 -4.48
  252.1018 C16H14NO2+ 1 252.1019 -0.39
  270.1117 C16H16NO3+ 1 270.1125 -2.73
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  67.0541 1973.7 7
  82.0651 8955.5 34
  83.0491 10750.4 40
  91.0542 10672.6 40
  95.0491 20702.9 78
  106.065 4879 18
  107.0489 1644.5 6
  111.0678 12735.8 48
  112.0756 10295 39
  119.0491 237066.8 901
  122.0603 1937.2 7
  124.0757 9515.7 36
  134.06 8784.4 33
  135.044 8166.7 31
  136.0519 2875.7 10
  147.044 262631.5 999
  149.0597 10020.1 38
  159.0435 2484.2 9
  167.0856 2815.4 10
  169.0883 2430.8 9
  173.0593 1730.5 6
  177.0545 12019.7 45
  183.0808 1733.1 6
  184.1124 2884.7 10
  194.0965 11203.1 42
  195.0803 1797.9 6
  197.0826 2379 9
  198.0911 1382.4 5
  210.0923 1531.5 5
  212.1068 4838.8 18
  222.0912 8851.3 33
  225.0789 3770.3 14
  226.0851 1856.5 7
  237.0788 1779 6
  238.086 1984.9 7
  240.1022 3525.7 13
  242.1172 2856.2 10
  250.0858 1908.7 7
  251.093 1335.9 5
  252.1018 2122.7 8
  270.1117 4705.4 17
//