ACCESSION: MSBNK-NaToxAq-NA002790
RECORD_TITLE: Solasodin; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 10.837 min
AC$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-0431900000-0528301db799a544e273
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0541 C5H7+ 1 67.0542 -2.3
70.065 C4H8N+ 1 70.0651 -1.09
79.0542 C6H7+ 1 79.0542 0.03
81.0698 C6H9+ 1 81.0699 -0.92
93.0698 C7H9+ 1 93.0699 -0.71
95.0855 C7H11+ 1 95.0855 -0.64
96.0808 C6H10N+ 1 96.0808 -0.05
105.07 C8H9+ 1 105.0699 1.6
107.0854 C8H11+ 1 107.0855 -0.84
109.1011 C8H13+ 1 109.1012 -0.61
114.0913 C6H12NO+ 1 114.0913 -0.67
119.0853 C9H11+ 1 119.0855 -2.13
121.1011 C9H13+ 1 121.1012 -0.76
123.1168 C9H15+ 1 123.1168 0
124.112 C8H14N+ 1 124.1121 -0.47
126.1277 C8H16N+ 1 126.1277 -0.52
127.1116 C8H15O+ 1 127.1117 -0.77
131.0854 C10H11+ 1 131.0855 -0.93
133.1012 C10H13+ 1 133.1012 -0.11
135.1169 C10H15+ 1 135.1168 0.23
143.0853 C11H11+ 1 143.0855 -1.87
144.1387 C8H18NO+ 1 144.1383 3.1
145.101 C11H13+ 1 145.1012 -0.91
147.1168 C11H15+ 1 147.1168 -0.51
149.0962 C10H13O+ 1 149.0961 0.77
151.1116 C10H15O+ 1 151.1117 -1.08
157.1011 C12H13+ 1 157.1012 -0.66
159.1168 C12H15+ 1 159.1168 0.1
161.1323 C12H17+ 1 161.1325 -1.14
163.1117 C11H15O+ 1 163.1117 -0.52
165.127 C11H17O+ 1 165.1274 -2.27
171.1166 C13H15+ 1 171.1168 -1.06
173.1325 C13H17+ 1 173.1325 0.11
175.1116 C12H15O+ 1 175.1117 -0.53
177.1276 C12H17O+ 1 177.1274 1.3
183.1171 C14H15+ 1 183.1168 1.5
185.1324 C14H17+ 1 185.1325 -0.56
197.1323 C15H17+ 1 197.1325 -0.94
211.1479 C16H19+ 1 211.1481 -0.94
213.1638 C16H21+ 1 213.1638 0.14
225.1634 C17H21+ 1 225.1638 -1.61
253.195 C19H25+ 1 253.1951 -0.49
271.2055 C19H27O+ 1 271.2056 -0.54
396.3258 C27H42NO+ 1 396.3261 -0.61
414.3363 C27H44NO2+ 1 414.3367 -0.75
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
67.0541 2796.9 2
70.065 27170.3 28
79.0542 2993.1 3
81.0698 6112.5 6
93.0698 4526.2 4
95.0855 4735.9 5
96.0808 4277 4
105.07 3048.4 3
107.0854 13950.5 14
109.1011 29547.8 31
114.0913 62058.3 66
119.0853 5754 6
121.1011 31889.6 34
123.1168 3303.5 3
124.112 37760.3 40
126.1277 63282.9 67
127.1116 6370.8 6
131.0854 5745.7 6
133.1012 20661.5 22
135.1169 5289.8 5
143.0853 5249.6 5
144.1387 4134.7 4
145.101 12456.6 13
147.1168 32769.7 34
149.0962 3963.9 4
151.1116 11075.8 11
157.1011 47726.4 50
159.1168 28591.7 30
161.1323 3315.3 3
163.1117 3872 4
165.127 2108.3 2
171.1166 12311.4 13
173.1325 4916.1 5
175.1116 25373.1 27
177.1276 4332.9 4
183.1171 2754.3 2
185.1324 4153.2 4
197.1323 9138.1 9
211.1479 7735.2 8
213.1638 5061.4 5
225.1634 6065.5 6
253.195 185977.2 198
271.2055 165920.9 177
396.3258 198887.1 212
414.3363 936408.1 999
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