ACCESSION: MSBNK-NaToxAq-NA002791
RECORD_TITLE: Solasodin; LC-ESI-ITFT; MS2; CE: 45%; 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 45% (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: splash10-03dj-0942500000-b14da7f67270d034bce5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 0.2
69.0698 C5H9+ 1 69.0699 -1.4
70.065 C4H8N+ 1 70.0651 -1.2
79.0542 C6H7+ 1 79.0542 -0.07
81.0699 C6H9+ 1 81.0699 0.21
83.0856 C6H11+ 1 83.0855 0.92
86.0966 C5H12N+ 1 86.0964 1.58
91.054 C7H7+ 1 91.0542 -2.28
93.0699 C7H9+ 1 93.0699 -0.06
95.0855 C7H11+ 1 95.0855 -0.48
96.0808 C6H10N+ 1 96.0808 0.34
97.0649 C6H9O+ 1 97.0648 1.41
98.0962 C6H12N+ 1 98.0964 -2.81
105.0698 C8H9+ 1 105.0699 -0.8
107.0855 C8H11+ 1 107.0855 -0.2
109.1011 C8H13+ 1 109.1012 -0.54
114.0913 C6H12NO+ 1 114.0913 -0.73
117.07 C9H9+ 1 117.0699 1.01
119.0855 C9H11+ 1 119.0855 -0.21
121.1011 C9H13+ 1 121.1012 -0.58
123.1166 C9H15+ 1 123.1168 -1.55
124.112 C8H14N+ 1 124.1121 -0.41
126.1277 C8H16N+ 1 126.1277 -0.52
127.1117 C8H15O+ 1 127.1117 -0.41
131.0854 C10H11+ 1 131.0855 -0.93
133.1011 C10H13+ 1 133.1012 -0.34
135.1168 C10H15+ 1 135.1168 -0.34
137.0956 C9H13O+ 1 137.0961 -3.39
143.0855 C11H11+ 1 143.0855 -0.05
144.1381 C8H18NO+ 1 144.1383 -1.35
145.1012 C11H13+ 1 145.1012 -0.07
147.1168 C11H15+ 1 147.1168 -0.3
149.096 C10H13O+ 1 149.0961 -0.36
149.1323 C11H17+ 1 149.1325 -1.13
151.1117 C10H15O+ 1 151.1117 -0.17
157.1011 C12H13+ 1 157.1012 -0.47
159.1168 C12H15+ 1 159.1168 -0.19
161.0961 C11H13O+ 1 161.0961 0.14
161.1327 C12H17+ 1 161.1325 1.13
163.1116 C11H15O+ 1 163.1117 -0.8
164.1433 C11H18N+ 1 164.1434 -0.65
169.1013 C13H13+ 1 169.1012 0.8
171.1168 C13H15+ 1 171.1168 -0.08
173.1323 C13H17+ 1 173.1325 -0.95
175.1117 C12H15O+ 1 175.1117 -0.18
177.1272 C12H17O+ 1 177.1274 -1.12
183.1168 C14H15+ 1 183.1168 0.09
185.1323 C14H17+ 1 185.1325 -1.22
187.1487 C14H19+ 1 187.1481 2.97
197.1322 C15H17+ 1 197.1325 -1.17
199.1481 C15H19+ 1 199.1481 -0.31
211.1479 C16H19+ 1 211.1481 -0.87
213.1635 C16H21+ 1 213.1638 -1.22
224.1562 C17H20+ 1 224.156 1.18
225.1637 C17H21+ 1 225.1638 -0.45
227.1794 C17H23+ 1 227.1794 -0.19
253.1949 C19H25+ 1 253.1951 -0.55
271.2055 C19H27O+ 1 271.2056 -0.54
396.3259 C27H42NO+ 1 396.3261 -0.53
414.3364 C27H44NO2+ 1 414.3367 -0.67
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
67.0542 3917.9 7
69.0698 2123.9 4
70.065 35240 69
79.0542 4040.3 7
81.0699 11573.7 22
83.0856 1324 2
86.0966 1359.1 2
91.054 2065.3 4
93.0699 9445.2 18
95.0855 10258 20
96.0808 6460.4 12
97.0649 3355.8 6
98.0962 2370 4
105.0698 5963.5 11
107.0855 24949.1 49
109.1011 53533.4 105
114.0913 59101.5 116
117.07 1752.7 3
119.0855 13535.3 26
121.1011 51516.5 101
123.1166 4705.7 9
124.112 61743.1 122
126.1277 101309.5 200
127.1117 3822 7
131.0854 15488.5 30
133.1011 42161.1 83
135.1168 9743.8 19
137.0956 1832.9 3
143.0855 11087.7 21
144.1381 3379.4 6
145.1012 26468.3 52
147.1168 60024.2 118
149.096 6162.5 12
149.1323 3118.8 6
151.1117 17942.7 35
157.1011 81134.4 160
159.1168 55707.5 110
161.0961 2085 4
161.1327 5980.9 11
163.1116 8160.9 16
164.1433 2499.2 4
169.1013 1643.6 3
171.1168 22504.6 44
173.1323 13066 25
175.1117 47834.4 94
177.1272 6333.2 12
183.1168 8087.6 15
185.1323 8453.8 16
187.1487 1980.2 3
197.1322 17445.2 34
199.1481 2212.4 4
211.1479 18103.9 35
213.1635 9470.5 18
224.1562 3465.1 6
225.1637 7672.1 15
227.1794 1967.8 3
253.1949 254759.5 503
271.2055 151782.7 299
396.3259 223981.8 442
414.3364 505567.6 999
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