ACCESSION: MSBNK-NaToxAq-NA003643
RECORD_TITLE: Lycorine; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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$SPLASH: splash10-014l-3900000000-3feb881a84a2e3ff50aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.55
  67.054 C5H7+ 1 67.0542 -2.97
  79.0541 C6H7+ 1 79.0542 -1.12
  82.0651 C5H8N+ 1 82.0651 0.02
  83.0491 C5H7O+ 1 83.0491 -0.98
  91.0542 C7H7+ 1 91.0542 -0.04
  95.0493 C6H7O+ 1 95.0491 1.21
  106.0652 C7H8N+ 1 106.0651 0.37
  111.0678 C6H9NO+ 1 111.0679 -0.49
  115.0544 C9H7+ 1 115.0542 1.84
  119.0492 C8H7O+ 1 119.0491 0.09
  134.0602 C8H8NO+ 1 134.06 0.97
  135.0444 C8H7O2+ 1 135.0441 2.7
  141.0696 C11H9+ 1 141.0699 -2.22
  147.0441 C9H7O2+ 1 147.0441 0.33
  149.0601 C9H9O2+ 1 149.0597 2.97
  152.0617 C12H8+ 1 152.0621 -2.55
  165.0698 C13H9+ 1 165.0699 -0.5
  168.081 C12H10N+ 1 168.0808 1.51
  169.0891 C12H11N+ 1 169.0886 3.12
  192.0804 C14H10N+ 1 192.0808 -2.19
  193.0887 C14H11N+ 1 193.0886 0.34
  194.097 C14H12N+ 1 194.0964 3.01
  196.0756 C13H10NO+ 1 196.0757 -0.41
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  65.0385 1415.3 11
  67.054 1376.3 10
  79.0541 1656.7 12
  82.0651 7541.2 59
  83.0491 2938.5 22
  91.0542 71533.5 559
  95.0493 3694.4 28
  106.0652 1809.2 14
  111.0678 2663.6 20
  115.0544 1755.8 13
  119.0492 127653.5 999
  134.0602 1753.2 13
  135.0444 2729.5 21
  141.0696 1428.3 11
  147.0441 51364.4 401
  149.0601 3645.4 28
  152.0617 1599.4 12
  165.0698 1940.6 15
  168.081 1521.7 11
  169.0891 1229.5 9
  192.0804 1541.6 12
  193.0887 1601 12
  194.097 1317.8 10
  196.0756 1181 9
//