ACCESSION: MSBNK-NaToxAq-NA003273
RECORD_TITLE: Lycorine; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$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$SPLASH: splash10-014j-0900000000-d7e6d582c04047ba187a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.054 C5H7+ 1 67.0542 -4.04
82.0652 C5H8N+ 1 82.0651 0.79
83.0492 C5H7O+ 1 83.0491 0.16
91.0542 C7H7+ 1 91.0542 0.12
95.0491 C6H7O+ 1 95.0491 -0.26
106.0651 C7H8N+ 1 106.0651 0.02
107.0488 C7H7O+ 1 107.0491 -2.91
110.0597 C6H8NO+ 1 110.06 -3.34
111.0679 C6H9NO+ 1 111.0679 -0.07
112.0757 C6H10NO+ 1 112.0757 -0.27
119.0491 C8H7O+ 1 119.0491 -0.02
124.0757 C7H10NO+ 1 124.0757 0.05
132.0446 C8H6NO+ 1 132.0444 1.66
134.0601 C8H8NO+ 1 134.06 0.38
135.0439 C8H7O2+ 1 135.0441 -1.27
136.0515 C8H8O2+ 1 136.0519 -2.83
147.0441 C9H7O2+ 1 147.0441 0.1
149.0596 C9H9O2+ 1 149.0597 -0.54
159.0441 C10H7O2+ 1 159.0441 0.39
167.0851 C13H11+ 1 167.0855 -2.69
177.0546 C10H9O3+ 1 177.0546 -0.12
183.0812 C13H11O+ 1 183.0804 3.89
184.1117 C13H14N+ 1 184.1121 -1.79
193.0886 C14H11N+ 1 193.0886 0.14
194.0965 C14H12N+ 1 194.0964 0.14
197.0833 C13H11NO+ 1 197.0835 -1.05
212.1068 C14H14NO+ 1 212.107 -1.09
222.0917 C15H12NO+ 1 222.0913 1.6
225.0782 C14H11NO2+ 1 225.0784 -1.17
226.0853 C14H12NO2+ 1 226.0863 -4.41
240.1023 C15H14NO2+ 1 240.1019 1.46
250.0861 C16H12NO2+ 1 250.0863 -0.48
270.1128 C16H16NO3+ 1 270.1125 1.11
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
67.054 1862.2 8
82.0652 8537.6 41
83.0492 5837.2 28
91.0542 14795.5 71
95.0491 13555.1 65
106.0651 4051.9 19
107.0488 1268 6
110.0597 1449.5 7
111.0679 10066.7 48
112.0757 6465.6 31
119.0491 206792.2 999
124.0757 6902.2 33
132.0446 1262.3 6
134.0601 5072.9 24
135.0439 6515.8 31
136.0515 1745 8
147.0441 191735.8 926
149.0596 8000.4 38
159.0441 2086.2 10
167.0851 1305.6 6
177.0546 5772.8 27
183.0812 1333.2 6
184.1117 1904.3 9
193.0886 1563.7 7
194.0965 7866.2 38
197.0833 1394.7 6
212.1068 3622.9 17
222.0917 4048.9 19
225.0782 3168.4 15
226.0853 1651.6 7
240.1023 1276.2 6
250.0861 1728.9 8
270.1128 1665.3 8
//
