ACCESSION: MSBNK-NaToxAq-NA003272
RECORD_TITLE: Lycorine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$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$SPLASH: splash10-00kb-0900000000-75fd929efc0a0d912e74
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0541 C5H7+ 1 67.0542 -1.65
82.0651 C5H8N+ 1 82.0651 -0.33
83.0491 C5H7O+ 1 83.0491 -0.67
91.0542 C7H7+ 1 91.0542 -0.39
95.0491 C6H7O+ 1 95.0491 -0.42
106.065 C7H8N+ 1 106.0651 -0.77
107.0489 C7H7O+ 1 107.0491 -2.06
111.0678 C6H9NO+ 1 111.0679 -0.35
112.0756 C6H10NO+ 1 112.0757 -0.88
119.0491 C8H7O+ 1 119.0491 -0.4
122.0603 C7H8NO+ 1 122.06 2.53
124.0757 C7H10NO+ 1 124.0757 0.29
134.06 C8H8NO+ 1 134.06 -0.53
135.044 C8H7O2+ 1 135.0441 -0.14
136.0519 C8H8O2+ 1 136.0519 0.31
147.044 C9H7O2+ 1 147.0441 -0.32
149.0597 C9H9O2+ 1 149.0597 -0.13
159.0435 C10H7O2+ 1 159.0441 -3.26
167.0856 C13H11+ 1 167.0855 0.33
169.0883 C12H11N+ 1 169.0886 -1.65
173.0593 C11H9O2+ 1 173.0597 -2.13
177.0545 C10H9O3+ 1 177.0546 -0.47
183.0808 C13H11O+ 1 183.0804 2.06
184.1124 C13H14N+ 1 184.1121 1.94
194.0965 C14H12N+ 1 194.0964 0.3
195.0803 C14H11O+ 1 195.0804 -0.84
197.0826 C13H11NO+ 1 197.0835 -4.46
198.0911 C13H12NO+ 1 198.0913 -0.97
210.0923 C14H12NO+ 1 210.0913 4.64
212.1068 C14H14NO+ 1 212.107 -1.02
222.0912 C15H12NO+ 1 222.0913 -0.74
225.0789 C14H11NO2+ 1 225.0784 2.15
226.0851 C14H12NO2+ 1 226.0863 -4.95
237.0788 C15H11NO2+ 1 237.0784 1.46
238.086 C15H12NO2+ 1 238.0863 -0.97
240.1022 C15H14NO2+ 1 240.1019 1.21
242.1172 C15H16NO2+ 1 242.1176 -1.62
250.0858 C16H12NO2+ 1 250.0863 -1.88
251.093 C16H13NO2+ 1 251.0941 -4.48
252.1018 C16H14NO2+ 1 252.1019 -0.39
270.1117 C16H16NO3+ 1 270.1125 -2.73
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
67.0541 1973.7 7
82.0651 8955.5 34
83.0491 10750.4 40
91.0542 10672.6 40
95.0491 20702.9 78
106.065 4879 18
107.0489 1644.5 6
111.0678 12735.8 48
112.0756 10295 39
119.0491 237066.8 901
122.0603 1937.2 7
124.0757 9515.7 36
134.06 8784.4 33
135.044 8166.7 31
136.0519 2875.7 10
147.044 262631.5 999
149.0597 10020.1 38
159.0435 2484.2 9
167.0856 2815.4 10
169.0883 2430.8 9
173.0593 1730.5 6
177.0545 12019.7 45
183.0808 1733.1 6
184.1124 2884.7 10
194.0965 11203.1 42
195.0803 1797.9 6
197.0826 2379 9
198.0911 1382.4 5
210.0923 1531.5 5
212.1068 4838.8 18
222.0912 8851.3 33
225.0789 3770.3 14
226.0851 1856.5 7
237.0788 1779 6
238.086 1984.9 7
240.1022 3525.7 13
242.1172 2856.2 10
250.0858 1908.7 7
251.093 1335.9 5
252.1018 2122.7 8
270.1117 4705.4 17
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