ACCESSION: MSBNK-NaToxAq-NA003641
RECORD_TITLE: Lycorine; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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 0.625 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$SPLASH: splash10-014j-2900000000-908c66bc0c50b3841143
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 0.1
79.0544 C6H7+ 1 79.0542 2.36
82.0652 C5H8N+ 1 82.0651 0.67
83.0492 C5H7O+ 1 83.0491 0.76
91.0543 C7H7+ 1 91.0542 0.38
95.0492 C6H7O+ 1 95.0491 0.49
103.0546 C8H7+ 1 103.0542 3.74
106.0651 C7H8N+ 1 106.0651 -0.27
111.0679 C6H9NO+ 1 111.0679 0.75
112.0755 C6H10NO+ 1 112.0757 -2.04
115.0539 C9H7+ 1 115.0542 -2.74
119.0492 C8H7O+ 1 119.0491 0.34
124.076 C7H10NO+ 1 124.0757 2.8
129.0698 C10H9+ 1 129.0699 -0.76
134.06 C8H8NO+ 1 134.06 0.06
135.0441 C8H7O2+ 1 135.0441 0.22
147.0441 C9H7O2+ 1 147.0441 0.44
149.0595 C9H9O2+ 1 149.0597 -1.33
152.0624 C12H8+ 1 152.0621 2.46
153.0697 C12H9+ 1 153.0699 -1.05
159.0439 C10H7O2+ 1 159.0441 -1.04
165.0706 C13H9+ 1 165.0699 4.22
167.0855 C13H11+ 1 167.0855 -0.05
168.0807 C12H10N+ 1 168.0808 -0.67
169.089 C12H11N+ 1 169.0886 2.49
192.0811 C14H10N+ 1 192.0808 1.78
193.0888 C14H11N+ 1 193.0886 0.97
194.0965 C14H12N+ 1 194.0964 0.26
196.0757 C13H10NO+ 1 196.0757 -0.1
197.0833 C13H11NO+ 1 197.0835 -1.35
212.1069 C14H14NO+ 1 212.107 -0.36
222.0922 C15H12NO+ 1 222.0913 3.92
224.0711 C14H10NO2+ 1 224.0706 2.14
226.0868 C14H12NO2+ 1 226.0863 2.45
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
67.0542 2429.1 11
79.0544 2164.9 10
82.0652 9189 44
83.0492 5744.6 27
91.0543 61764.4 300
95.0492 9662.1 47
103.0546 1522 7
106.0651 3794.8 18
111.0679 6035.5 29
112.0755 1722.9 8
115.0539 2009 9
119.0492 205114.6 999
124.076 2396.7 11
129.0698 1134.6 5
134.06 1934.2 9
135.0441 5795.9 28
147.0441 113746.8 553
149.0595 5993.5 29
152.0624 1900.5 9
153.0697 1214.6 5
159.0439 1228 5
165.0706 1893.7 9
167.0855 2081.4 10
168.0807 1556.7 7
169.089 1314 6
192.0811 1441.3 7
193.0888 2252.8 10
194.0965 4619.8 22
196.0757 2053.4 10
197.0833 1860.8 9
212.1069 1212.8 5
222.0922 1320.1 6
224.0711 1923.9 9
226.0868 1504.1 7
//
