ACCESSION: MSBNK-NaToxAq-NA002898
RECORD_TITLE: Lycorine; LC-ESI-ITFT; MS2; CE: 55%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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$SPLASH: splash10-0002-0930000000-b8b22689467fe20bd15a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
82.0652 C5H8N+ 1 82.0651 0.79
83.0492 C5H7O+ 1 83.0491 0.29
95.0491 C6H7O+ 1 95.0491 -0.15
106.0652 C7H8N+ 1 106.0651 0.54
110.0601 C6H8NO+ 1 110.06 0.26
111.0679 C6H9NO+ 1 111.0679 0.12
112.0756 C6H10NO+ 1 112.0757 -0.42
119.0491 C8H7O+ 1 119.0491 -0.14
122.06 C7H8NO+ 1 122.06 -0.35
124.0757 C7H10NO+ 1 124.0757 -0.28
134.06 C8H8NO+ 1 134.06 -0.14
135.0439 C8H7O2+ 1 135.0441 -1.11
147.0441 C9H7O2+ 1 147.0441 0.03
149.0596 C9H9O2+ 1 149.0597 -0.5
152.0707 C8H10NO2+ 1 152.0706 0.3
173.0595 C11H9O2+ 1 173.0597 -1.03
175.0386 C10H7O3+ 1 175.039 -2.35
177.0546 C10H9O3+ 1 177.0546 0.02
188.0703 C11H10NO2+ 1 188.0706 -1.55
194.0963 C14H12N+ 1 194.0964 -0.48
195.08 C14H11O+ 1 195.0804 -2.16
199.0751 C13H11O2+ 1 199.0754 -1.3
212.107 C14H14NO+ 1 212.107 -0.16
213.0917 C14H13O2+ 1 213.091 3.44
222.0914 C15H12NO+ 1 222.0913 0.08
225.092 C15H13O2+ 1 225.091 4.23
228.1021 C14H14NO2+ 1 228.1019 0.77
240.1018 C15H14NO2+ 1 240.1019 -0.39
241.0868 C15H13O3+ 1 241.0859 3.5
242.1176 C15H16NO2+ 1 242.1176 0.38
250.0855 C16H12NO2+ 1 250.0863 -2.94
252.1017 C16H14NO2+ 1 252.1019 -0.72
270.1125 C16H16NO3+ 1 270.1125 0.03
288.1231 C16H18NO4+ 1 288.123 0.22
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
82.0652 3178.6 16
83.0492 8964 47
95.0491 16791.7 89
106.0652 4409.6 23
110.0601 2077.5 11
111.0679 8478.8 45
112.0756 25311.8 134
119.0491 84345.7 448
122.06 1349.6 7
124.0757 14120.3 75
134.06 8507 45
135.0439 4207.2 22
147.0441 187838.5 999
149.0596 4372.4 23
152.0707 2055.6 10
173.0595 2447.2 13
175.0386 2820 14
177.0546 64605.1 343
188.0703 2207.5 11
194.0963 5671.4 30
195.08 1561 8
199.0751 2997 15
212.107 5609.5 29
213.0917 1894.1 10
222.0914 12729.9 67
225.092 2138.8 11
228.1021 1044.3 5
240.1018 6235.7 33
241.0868 1506.4 8
242.1176 7329.3 38
250.0855 1787.5 9
252.1017 10853.8 57
270.1125 39850.7 211
288.1231 66921.1 355
//
