ACCESSION: MSBNK-NaToxAq-NA002789
RECORD_TITLE: Solasodin; LC-ESI-ITFT; MS2; CE: 35%; 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 2286
CH$NAME: Solasodin
CH$NAME: Solasodine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C27H43NO2
CH$EXACT_MASS: 413.3294
CH$SMILES: C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1
CH$IUPAC: InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
CH$LINK: CAS
126-17-0
CH$LINK: CHEBI
9190
CH$LINK: KEGG
C10822
CH$LINK: PUBCHEM
CID:442985
CH$LINK: INCHIKEY
KWVISVAMQJWJSZ-VKROHFNGSA-N
CH$LINK: CHEMSPIDER
391288
AC$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 35% (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$CHROMATOGRAPHY: RETENTION_TIME 10.837 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 414.3361
MS$FOCUSED_ION: PRECURSOR_M/Z 414.3367
MS$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: splash10-03di-0110900000-dad0da8fae9c13d035c6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.065 C4H8N+ 1 70.0651 -1.85
81.0702 C6H9+ 1 81.0699 3.69
95.0858 C7H11+ 1 95.0855 2.81
96.0808 C6H10N+ 1 96.0808 0.11
105.0702 C8H9+ 1 105.0699 3.41
107.0855 C8H11+ 1 107.0855 -0.42
109.1011 C8H13+ 1 109.1012 -0.75
114.0912 C6H12NO+ 1 114.0913 -1.14
119.0852 C9H11+ 1 119.0855 -3.09
121.1011 C9H13+ 1 121.1012 -0.89
124.112 C8H14N+ 1 124.1121 -0.9
126.1276 C8H16N+ 1 126.1277 -1
127.1116 C8H15O+ 1 127.1117 -1.37
131.0854 C10H11+ 1 131.0855 -1.05
133.1012 C10H13+ 1 133.1012 -0.11
135.1172 C10H15+ 1 135.1168 2.6
143.0853 C11H11+ 1 143.0855 -1.65
144.1382 C8H18NO+ 1 144.1383 -0.39
145.101 C11H13+ 1 145.1012 -1.13
147.1168 C11H15+ 1 147.1168 -0.3
151.1116 C10H15O+ 1 151.1117 -0.98
157.101 C12H13+ 1 157.1012 -1.05
159.1168 C12H15+ 1 159.1168 0.1
163.1111 C11H15O+ 1 163.1117 -4.08
171.1166 C13H15+ 1 171.1168 -1.24
173.1321 C13H17+ 1 173.1325 -2.45
175.1118 C12H15O+ 1 175.1117 0.34
183.1159 C14H15+ 1 183.1168 -5
197.1323 C15H17+ 1 197.1325 -1.1
211.1484 C16H19+ 1 211.1481 1.52
213.1633 C16H21+ 1 213.1638 -2.44
225.1628 C17H21+ 1 225.1638 -4.38
253.1949 C19H25+ 1 253.1951 -0.67
271.2054 C19H27O+ 1 271.2056 -0.77
396.3258 C27H42NO+ 1 396.3261 -0.61
414.3362 C27H44NO2+ 1 414.3367 -1.04
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
70.065 11083.4 9
81.0702 1822.4 1
95.0858 1455.6 1
96.0808 2028.7 1
105.0702 1467.7 1
107.0855 5722.4 4
109.1011 9152.8 7
114.0912 36099.5 29
119.0852 1817.3 1
121.1011 11630.6 9
124.112 14221.6 11
126.1276 27878.2 23
127.1116 2453.3 2
131.0854 2968.5 2
133.1012 5958.5 4
135.1172 1567.6 1
143.0853 1511.9 1
144.1382 3696.1 3
145.101 2694.8 2
147.1168 10842 8
151.1116 5214.8 4
157.101 12627.9 10
159.1168 8854.8 7
163.1111 1555.3 1
171.1166 4406.3 3
173.1321 2356.7 1
175.1118 8963.1 7
183.1159 1322.2 1
197.1323 2922.4 2
211.1484 2239.6 1
213.1633 2476.7 2
225.1628 2043.7 1
253.1949 75042.8 62
271.2054 110790.4 91
396.3258 108192.5 89
414.3362 1208614 999
//
