ACCESSION: MSBNK-NaToxAq-NA003172
RECORD_TITLE: Solasodin; LC-ESI-ITFT; MS2; CE: 75%; 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 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 75% (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$CHROMATOGRAPHY: RETENTION_TIME 10.879 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 414.3363
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: splash10-0a4i-2900000000-29275a7a0784b17cbad5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -1.96
58.0649 C3H8N+ 1 58.0651 -4.37
67.0542 C5H7+ 1 67.0542 -0.06
69.0699 C5H9+ 1 69.0699 0.51
70.0651 C4H8N+ 1 70.0651 0.01
79.0543 C6H7+ 1 79.0542 0.99
81.0699 C6H9+ 1 81.0699 0.9
82.0653 C5H8N+ 1 82.0651 2.27
83.0853 C6H11+ 1 83.0855 -2.7
86.0964 C5H12N+ 1 86.0964 0.12
91.0543 C7H7+ 1 91.0542 0.7
93.0699 C7H9+ 1 93.0699 0.57
95.0494 C6H7O+ 1 95.0491 2.95
95.0856 C7H11+ 1 95.0855 0.61
96.0809 C6H10N+ 1 96.0808 0.78
97.0649 C6H9O+ 1 97.0648 0.69
98.0964 C6H12N+ 1 98.0964 -0.24
105.0699 C8H9+ 1 105.0699 0.65
107.0856 C8H11+ 1 107.0855 0.43
108.0803 C7H10N+ 1 108.0808 -4.13
109.0648 C7H9O+ 1 109.0648 0.3
109.1012 C8H13+ 1 109.1012 0.36
114.0914 C6H12NO+ 1 114.0913 0.56
117.0699 C9H9+ 1 117.0699 0.34
119.0856 C9H11+ 1 119.0855 0.61
121.1012 C9H13+ 1 121.1012 0.56
122.0963 C8H12N+ 1 122.0964 -1.04
123.1168 C9H15+ 1 123.1168 -0.11
124.1122 C8H14N+ 1 124.1121 0.65
126.1278 C8H16N+ 1 126.1277 0.59
129.0699 C10H9+ 1 129.0699 -0.05
131.0856 C10H11+ 1 131.0855 0.54
133.1012 C10H13+ 1 133.1012 0.53
135.1169 C10H15+ 1 135.1168 0.52
136.1123 C9H14N+ 1 136.1121 1.88
138.1282 C9H16N+ 1 138.1277 3.29
141.0697 C11H9+ 1 141.0699 -1.05
142.0778 C11H10+ 1 142.0777 0.34
143.0856 C11H11+ 1 143.0855 0.44
144.0933 C11H12+ 1 144.0934 -0.21
145.1013 C11H13+ 1 145.1012 0.84
147.1169 C11H15+ 1 147.1168 0.5
148.1123 C10H14N+ 1 148.1121 1.33
150.1278 C10H16N+ 1 150.1277 0.68
151.1119 C10H15O+ 1 151.1117 1.01
152.1437 C10H18N+ 1 152.1434 2.26
155.0857 C12H11+ 1 155.0855 1.09
156.0934 C12H12+ 1 156.0934 0.1
157.1013 C12H13+ 1 157.1012 0.58
159.117 C12H15+ 1 159.1168 0.95
161.1324 C12H17+ 1 161.1325 -0.21
162.1279 C11H16N+ 1 162.1277 0.94
163.1121 C11H15O+ 1 163.1117 2.18
164.1437 C11H18N+ 1 164.1434 2.04
169.1012 C13H13+ 1 169.1012 0.32
171.1169 C13H15+ 1 171.1168 0.32
173.1326 C13H17+ 1 173.1325 0.5
175.1118 C12H15O+ 1 175.1117 0.47
177.1275 C12H17O+ 1 177.1274 0.64
178.1594 C12H20N+ 1 178.159 1.9
182.1093 C14H14+ 1 182.109 1.85
183.1168 C14H15+ 1 183.1168 0.01
184.1246 C14H16+ 1 184.1247 -0.23
185.1325 C14H17+ 1 185.1325 -0.06
187.1482 C14H19+ 1 187.1481 0.44
196.1248 C15H16+ 1 196.1247 0.99
197.1326 C15H17+ 1 197.1325 0.75
198.1402 C15H18+ 1 198.1403 -0.57
199.1478 C15H19+ 1 199.1481 -1.49
209.1326 C16H17+ 1 209.1325 0.82
211.1482 C16H19+ 1 211.1481 0.3
212.1563 C16H20+ 1 212.156 1.8
213.164 C16H21+ 1 213.1638 1.07
223.1483 C17H19+ 1 223.1481 0.65
224.156 C17H20+ 1 224.156 0.03
225.1639 C17H21+ 1 225.1638 0.57
238.1719 C18H22+ 1 238.1716 1.06
253.1953 C19H25+ 1 253.1951 0.98
380.2964 C26H38NO+ 1 380.2948 4.11
396.3264 C27H42NO+ 1 396.3261 0.89
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
55.0541 1709.2 18
58.0649 1426.8 15
67.0542 14587.3 155
69.0699 5363.4 57
70.0651 51196.1 544
79.0543 15411.2 163
81.0699 22236.8 236
82.0653 1600.1 17
83.0853 1425.1 15
86.0964 3328.7 35
91.0543 17574.7 186
93.0699 32188.5 342
95.0494 1659.2 17
95.0856 27709.3 294
96.0809 5026 53
97.0649 2684.7 28
98.0964 2581.3 27
105.0699 29201.3 310
107.0856 34511 366
108.0803 1699.5 18
109.0648 1795.7 19
109.1012 29825.5 317
114.0914 7821.7 83
117.0699 9667.1 102
119.0856 19895 211
121.1012 32566 346
122.0963 2143.6 22
123.1168 2500.1 26
124.1122 27113.6 288
126.1278 16089.1 171
129.0699 10285 109
131.0856 27847 295
133.1012 51201.8 544
135.1169 4684 49
136.1123 2234.8 23
138.1282 1154.4 12
141.0697 2255.8 23
142.0778 10863 115
143.0856 18518.6 196
144.0933 2925.4 31
145.1013 37902.7 402
147.1169 46975.6 499
148.1123 1517.8 16
150.1278 6371.8 67
151.1119 2375.2 25
152.1437 1380.9 14
155.0857 6797.8 72
156.0934 2083.1 22
157.1013 93985.5 999
159.117 57407.5 610
161.1324 3149.2 33
162.1279 2472 26
163.1121 1605.2 17
164.1437 4873.8 51
169.1012 8583.4 91
171.1169 17767.4 188
173.1326 11054.5 117
175.1118 15374.3 163
177.1275 1520.4 16
178.1594 1216.5 12
182.1093 1694 18
183.1168 11848.8 125
184.1246 2351.5 24
185.1325 8854.5 94
187.1482 1616.5 17
196.1248 2488.1 26
197.1326 13860.6 147
198.1402 3442.8 36
199.1478 3410.6 36
209.1326 2769.6 29
211.1482 13710.5 145
212.1563 2669.5 28
213.164 2968 31
223.1483 3990.2 42
224.156 4710.8 50
225.1639 6110.1 64
238.1719 5700.2 60
253.1953 24812.3 263
380.2964 2251.2 23
396.3264 8081.8 85
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