ACCESSION: MSBNK-NaToxAq-NA003642
RECORD_TITLE: Lycorine; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$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 0.625 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$SPLASH: splash10-014i-3900000000-d13cbec05344da0847c8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -2.14
  67.0542 C5H7+ 1 67.0542 -0.58
  77.0386 C6H5+ 1 77.0386 0.41
  79.0542 C6H7+ 1 79.0542 -0.54
  82.0651 C5H8N+ 1 82.0651 -0.26
  83.0493 C5H7O+ 1 83.0491 2.05
  91.0542 C7H7+ 1 91.0542 0.13
  95.0491 C6H7O+ 1 95.0491 -0.32
  103.0544 C8H7+ 1 103.0542 2.04
  106.0652 C7H8N+ 1 106.0651 1.09
  111.068 C6H9NO+ 1 111.0679 1.09
  115.054 C9H7+ 1 115.0542 -1.68
  119.0491 C8H7O+ 1 119.0491 0.02
  129.0701 C10H9+ 1 129.0699 1.73
  134.06 C8H8NO+ 1 134.06 -0.39
  135.0437 C8H7O2+ 1 135.0441 -2.61
  141.0699 C11H9+ 1 141.0699 0.49
  147.0441 C9H7O2+ 1 147.0441 0.33
  149.0592 C9H9O2+ 1 149.0597 -3.37
  152.062 C12H8+ 1 152.0621 -0.15
  159.0438 C10H7O2+ 1 159.0441 -1.8
  167.0724 C12H9N+ 1 167.073 -3.41
  169.088 C12H11N+ 1 169.0886 -3.65
  192.0811 C14H10N+ 1 192.0808 1.94
  193.0892 C14H11N+ 1 193.0886 3.03
  194.0965 C14H12N+ 1 194.0964 0.34
  196.0757 C13H10NO+ 1 196.0757 0.29
  224.0707 C14H10NO2+ 1 224.0706 0.65
  226.0856 C14H12NO2+ 1 226.0863 -3.01
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  65.0384 1133.9 7
  67.0542 1960.3 12
  77.0386 1366.5 8
  79.0542 2099 13
  82.0651 7484.3 47
  83.0493 3309.8 21
  91.0542 69335.3 441
  95.0491 5272.7 33
  103.0544 1026.1 6
  106.0652 1986 12
  111.068 3554.8 22
  115.054 2026.7 12
  119.0491 156945.9 999
  129.0701 1268 8
  134.06 3095 19
  135.0437 4966.7 31
  141.0699 1305.6 8
  147.0441 74299.3 472
  149.0592 3234.7 20
  152.062 1449.3 9
  159.0438 1181 7
  167.0724 1373.7 8
  169.088 1322.6 8
  192.0811 1768.2 11
  193.0892 1857.5 11
  194.0965 2725.7 17
  196.0757 1833.7 11
  224.0707 1057.8 6
  226.0856 1386.9 8
//