ACCESSION: MSBNK-NaToxAq-NA002897
RECORD_TITLE: Lycorine; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50% (nominal)
AC$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$SPLASH: splash10-000b-0960000000-ce36c308e1984177221d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
82.0651 C5H8N+ 1 82.0651 -0.51
83.0491 C5H7O+ 1 83.0491 -0.36
95.0491 C6H7O+ 1 95.0491 -0.15
106.0651 C7H8N+ 1 106.0651 0.18
110.0602 C6H8NO+ 1 110.06 1.58
111.0678 C6H9NO+ 1 111.0679 -0.43
112.0757 C6H10NO+ 1 112.0757 -0.01
119.0491 C8H7O+ 1 119.0491 0.06
122.0599 C7H8NO+ 1 122.06 -1.41
124.0757 C7H10NO+ 1 124.0757 -0.16
134.06 C8H8NO+ 1 134.06 -0.48
135.044 C8H7O2+ 1 135.0441 -0.32
147.044 C9H7O2+ 1 147.0441 -0.08
149.0597 C9H9O2+ 1 149.0597 -0.1
152.0702 C8H10NO2+ 1 152.0706 -2.51
173.0595 C11H9O2+ 1 173.0597 -1.11
175.0388 C10H7O3+ 1 175.039 -0.78
177.0546 C10H9O3+ 1 177.0546 0.02
188.071 C11H10NO2+ 1 188.0706 2.1
194.0964 C14H12N+ 1 194.0964 -0.16
199.0755 C13H11O2+ 1 199.0754 0.54
212.1071 C14H14NO+ 1 212.107 0.7
213.091 C14H13O2+ 1 213.091 0.15
222.0912 C15H12NO+ 1 222.0913 -0.6
225.0909 C15H13O2+ 1 225.091 -0.38
228.1021 C14H14NO2+ 1 228.1019 0.77
240.1019 C15H14NO2+ 1 240.1019 -0.01
241.0859 C15H13O3+ 1 241.0859 -0.17
242.1179 C15H16NO2+ 1 242.1176 1.26
250.0861 C16H12NO2+ 1 250.0863 -0.69
252.102 C16H14NO2+ 1 252.1019 0.43
268.0967 C16H14NO3+ 1 268.0968 -0.56
270.1125 C16H16NO3+ 1 270.1125 0.03
288.1231 C16H18NO4+ 1 288.123 0.32
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
82.0651 5283.3 31
83.0491 7277.7 42
95.0491 17869.6 105
106.0651 4173.7 24
110.0602 2094.7 12
111.0678 7246.9 42
112.0757 28656.8 168
119.0491 60620.1 357
122.0599 2125.6 12
124.0757 14256.6 84
134.06 8836.4 52
135.044 3673.3 21
147.044 169448.8 999
149.0597 4470.3 26
152.0702 2113.5 12
173.0595 1838.6 10
175.0388 2524.7 14
177.0546 89249.8 526
188.071 1663.3 9
194.0964 4256.8 25
199.0755 3867.6 22
212.1071 3719.1 21
213.091 2168.5 12
222.0912 13383.4 78
225.0909 2566.3 15
228.1021 1980.8 11
240.1019 7119.4 41
241.0859 2894.1 17
242.1179 9061.7 53
250.0861 1743.1 10
252.102 15475.8 91
268.0967 1178.4 6
270.1125 57623 339
288.1231 166818.1 983
//
