ACCESSION: MSBNK-NaToxAq-NA002895
RECORD_TITLE: Lycorine; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40% (nominal)
AC$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$SPLASH: splash10-000i-0390000000-751c921c45610ba4c359
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
82.0652 C5H8N+ 1 82.0651 0.7
83.0492 C5H7O+ 1 83.0491 0.47
95.0492 C6H7O+ 1 95.0491 0.58
106.0651 C7H8N+ 1 106.0651 0.11
110.0601 C6H8NO+ 1 110.06 0.26
111.0679 C6H9NO+ 1 111.0679 0.4
112.0757 C6H10NO+ 1 112.0757 -0.01
119.0492 C8H7O+ 1 119.0491 0.18
122.0599 C7H8NO+ 1 122.06 -0.97
124.0757 C7H10NO+ 1 124.0757 -0.09
134.0601 C8H8NO+ 1 134.06 0.2
135.044 C8H7O2+ 1 135.0441 -0.32
147.0441 C9H7O2+ 1 147.0441 0.23
149.0597 C9H9O2+ 1 149.0597 0.11
152.0706 C8H10NO2+ 1 152.0706 0.1
173.0598 C11H9O2+ 1 173.0597 0.3
175.0392 C10H7O3+ 1 175.039 1.31
177.0547 C10H9O3+ 1 177.0546 0.27
188.0706 C11H10NO2+ 1 188.0706 -0.01
194.0963 C14H12N+ 1 194.0964 -0.48
199.0753 C13H11O2+ 1 199.0754 -0.22
212.107 C14H14NO+ 1 212.107 -0.02
213.0917 C14H13O2+ 1 213.091 3.23
222.0914 C15H12NO+ 1 222.0913 0.15
225.0913 C15H13O2+ 1 225.091 1.39
228.101 C14H14NO2+ 1 228.1019 -4.18
240.1025 C15H14NO2+ 1 240.1019 2.66
241.0858 C15H13O3+ 1 241.0859 -0.68
242.1178 C15H16NO2+ 1 242.1176 1.14
250.0863 C16H12NO2+ 1 250.0863 -0.02
252.1019 C16H14NO2+ 1 252.1019 0.12
270.1125 C16H16NO3+ 1 270.1125 0.25
288.1232 C16H18NO4+ 1 288.123 0.43
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
82.0652 4555.7 6
83.0492 5283.7 7
95.0492 15774.1 23
106.0651 2995.5 4
110.0601 2611 3
111.0679 4091.5 6
112.0757 26165.8 38
119.0492 29684.7 43
122.0599 2355 3
124.0757 14545.1 21
134.0601 6983.8 10
135.044 4244 6
147.0441 100282 148
149.0597 2462.6 3
152.0706 2668.9 3
173.0598 1763.8 2
175.0392 1393 2
177.0547 105575.3 156
188.0706 1105.7 1
194.0963 3165.5 4
199.0753 3412.4 5
212.107 2076 3
213.0917 2164.8 3
222.0914 15219 22
225.0913 3072.6 4
228.101 2456.8 3
240.1025 4250.9 6
241.0858 3379.8 5
242.1178 8311.7 12
250.0863 976.6 1
252.1019 20512.3 30
270.1125 85681 126
288.1232 674321.4 999
//
