ACCESSION: MSBNK-NaToxAq-NA002792
RECORD_TITLE: Solasodin; LC-ESI-ITFT; MS2; CE: 50%; 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 50% (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: splash10-0m4k-1931100000-a450fe7c983358583957
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.054 C4H7+ 1 55.0542 -3.7
67.0542 C5H7+ 1 67.0542 -0.14
69.0699 C5H9+ 1 69.0699 0.04
70.0651 C4H8N+ 1 70.0651 -0.55
79.0543 C6H7+ 1 79.0542 0.9
81.0699 C6H9+ 1 81.0699 0.21
86.0965 C5H12N+ 1 86.0964 0.42
91.0542 C7H7+ 1 91.0542 -0.77
93.07 C7H9+ 1 93.0699 0.84
95.0856 C7H11+ 1 95.0855 0.48
96.0808 C6H10N+ 1 96.0808 0.58
97.0648 C6H9O+ 1 97.0648 0.23
98.0966 C6H12N+ 1 98.0964 1.31
105.07 C8H9+ 1 105.0699 0.95
107.0856 C8H11+ 1 107.0855 0.3
109.1012 C8H13+ 1 109.1012 0.09
114.0913 C6H12NO+ 1 114.0913 0
117.0699 C9H9+ 1 117.0699 0.1
119.0856 C9H11+ 1 119.0855 0.5
121.1012 C9H13+ 1 121.1012 0.05
123.1169 C9H15+ 1 123.1168 0.55
124.1121 C8H14N+ 1 124.1121 0.27
125.096 C8H13O+ 1 125.0961 -1.03
126.1278 C8H16N+ 1 126.1277 0.2
127.1117 C8H15O+ 1 127.1117 -0.59
129.0698 C10H9+ 1 129.0699 -0.84
131.0856 C10H11+ 1 131.0855 0.23
133.1012 C10H13+ 1 133.1012 0.34
135.1169 C10H15+ 1 135.1168 0.34
137.0961 C9H13O+ 1 137.0961 0.06
143.0856 C11H11+ 1 143.0855 0.27
144.1387 C8H18NO+ 1 144.1383 2.57
145.1012 C11H13+ 1 145.1012 0.35
147.1169 C11H15+ 1 147.1168 0.22
149.0962 C10H13O+ 1 149.0961 0.46
149.1324 C11H17+ 1 149.1325 -0.62
151.1117 C10H15O+ 1 151.1117 0.03
155.0855 C12H11+ 1 155.0855 -0.46
157.1012 C12H13+ 1 157.1012 0.31
159.1169 C12H15+ 1 159.1168 0.48
161.0959 C11H13O+ 1 161.0961 -1.37
161.1325 C12H17+ 1 161.1325 0.28
163.1119 C11H15O+ 1 163.1117 0.88
164.1433 C11H18N+ 1 164.1434 -0.37
165.1274 C11H17O+ 1 165.1274 -0.15
168.1383 C10H18NO+ 1 168.1383 -0.12
169.1014 C13H13+ 1 169.1012 1.08
171.1169 C13H15+ 1 171.1168 0.36
173.1325 C13H17+ 1 173.1325 0.37
175.1118 C12H15O+ 1 175.1117 0.52
177.1274 C12H17O+ 1 177.1274 -0.17
183.1169 C14H15+ 1 183.1168 0.34
185.1325 C14H17+ 1 185.1325 0.1
187.1483 C14H19+ 1 187.1481 0.77
197.1325 C15H17+ 1 197.1325 0.07
199.1484 C15H19+ 1 199.1481 1.53
211.1482 C16H19+ 1 211.1481 0.14
213.164 C16H21+ 1 213.1638 0.93
224.1565 C17H20+ 1 224.156 2.54
225.1641 C17H21+ 1 225.1638 1.38
227.1794 C17H23+ 1 227.1794 -0.05
238.1716 C18H22+ 1 238.1716 -0.04
242.1661 C17H22O+ 1 242.1665 -1.68
253.1951 C19H25+ 1 253.1951 0.24
271.2057 C19H27O+ 1 271.2056 0.13
396.3262 C27H42NO+ 1 396.3261 0.16
414.3367 C27H44NO2+ 1 414.3367 -0.01
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
55.054 1607.8 5
67.0542 8745.5 31
69.0699 3968.3 14
70.0651 45798 163
79.0543 6913.6 24
81.0699 19246.1 68
86.0965 2432.5 8
91.0542 4417.2 15
93.07 16112.6 57
95.0856 19911.4 71
96.0808 6916.2 24
97.0648 3925.2 14
98.0966 5704.1 20
105.07 9562.2 34
107.0856 41131 146
109.1012 71883.7 256
114.0913 53553.9 191
117.0699 2932.8 10
119.0856 18766.5 67
121.1012 66074 235
123.1169 7717.5 27
124.1121 82894.3 296
125.096 1181.5 4
126.1278 108345.3 386
127.1117 3782.5 13
129.0698 2489.3 8
131.0856 24066.8 85
133.1012 58725.3 209
135.1169 13653.6 48
137.0961 2523.6 9
143.0856 16889.5 60
144.1387 2071.3 7
145.1012 40930.6 146
147.1169 86933.4 310
149.0962 6843.4 24
149.1324 4370.1 15
151.1117 19990.8 71
155.0855 2499.7 8
157.1012 117633.1 420
159.1169 81213.7 290
161.0959 2690 9
161.1325 7119.9 25
163.1119 10386.5 37
164.1433 3494.5 12
165.1274 2872.2 10
168.1383 2887.8 10
169.1014 3878.2 13
171.1169 32537.7 116
173.1325 19151.9 68
175.1118 64920.7 231
177.1274 10158 36
183.1169 10526.4 37
185.1325 12175.7 43
187.1483 5093.3 18
197.1325 24405.4 87
199.1484 3937.4 14
211.1482 26794.8 95
213.164 13188.4 47
224.1565 3862.8 13
225.1641 11964.8 42
227.1794 2074.6 7
238.1716 4484.9 16
242.1661 1684.9 6
253.1951 279737.8 999
271.2057 108612.7 387
396.3262 199676 713
414.3367 212014.1 757
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