ACCESSION: MSBNK-NaToxAq-NA003170
RECORD_TITLE: Solasodin; LC-ESI-ITFT; MS2; CE: 65%; 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 65% (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-1910000000-f593e650369aa870a304
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -1.96
58.065 C3H8N+ 1 58.0651 -1.55
67.0542 C5H7+ 1 67.0542 -0.17
69.0699 C5H9+ 1 69.0699 -0.26
70.0651 C4H8N+ 1 70.0651 -0.43
79.0543 C6H7+ 1 79.0542 0.31
81.0699 C6H9+ 1 81.0699 0.52
82.0652 C5H8N+ 1 82.0651 0.88
83.0489 C5H7O+ 1 83.0491 -3.05
83.0855 C6H11+ 1 83.0855 0.06
86.0965 C5H12N+ 1 86.0964 0.65
91.0543 C7H7+ 1 91.0542 0.37
93.0699 C7H9+ 1 93.0699 0.57
95.0494 C6H7O+ 1 95.0491 2.71
95.0856 C7H11+ 1 95.0855 0.29
96.0808 C6H10N+ 1 96.0808 0.23
97.065 C6H9O+ 1 97.0648 1.79
98.0966 C6H12N+ 1 98.0964 1.78
105.0699 C8H9+ 1 105.0699 0.36
107.0856 C8H11+ 1 107.0855 0.36
108.0806 C7H10N+ 1 108.0808 -1.17
109.1012 C8H13+ 1 109.1012 0.22
114.0914 C6H12NO+ 1 114.0913 0.36
117.0699 C9H9+ 1 117.0699 0.01
119.0856 C9H11+ 1 119.0855 0.29
121.1012 C9H13+ 1 121.1012 0.25
122.0963 C8H12N+ 1 122.0964 -1.29
123.0803 C8H11O+ 1 123.0804 -1.22
123.1169 C9H15+ 1 123.1168 0.19
124.1121 C8H14N+ 1 124.1121 0.34
125.1202 C8H15N+ 1 125.1199 2.36
126.1278 C8H16N+ 1 126.1277 0.22
129.0698 C10H9+ 1 129.0699 -0.52
131.0856 C10H11+ 1 131.0855 0.3
133.1012 C10H13+ 1 133.1012 0.42
135.1169 C10H15+ 1 135.1168 0.41
136.112 C9H14N+ 1 136.1121 -0.47
137.0962 C9H13O+ 1 137.0961 0.58
138.1276 C9H16N+ 1 138.1277 -1.24
141.0703 C11H9+ 1 141.0699 3.27
142.0779 C11H10+ 1 142.0777 1.74
143.0856 C11H11+ 1 143.0855 0.33
145.1012 C11H13+ 1 145.1012 0.41
147.1169 C11H15+ 1 147.1168 0.39
148.1125 C10H14N+ 1 148.1121 3.08
149.0964 C10H13O+ 1 149.0961 1.86
149.1327 C11H17+ 1 149.1325 1.39
150.1276 C10H16N+ 1 150.1277 -0.64
151.1117 C10H15O+ 1 151.1117 0.01
152.1436 C10H18N+ 1 152.1434 1.56
155.0857 C12H11+ 1 155.0855 0.99
157.1012 C12H13+ 1 157.1012 0.29
159.1169 C12H15+ 1 159.1168 0.37
161.0965 C11H13O+ 1 161.0961 2.5
161.1326 C12H17+ 1 161.1325 0.45
162.1278 C11H16N+ 1 162.1277 0.28
163.1118 C11H15O+ 1 163.1117 0.59
164.1434 C11H18N+ 1 164.1434 0.27
169.1012 C13H13+ 1 169.1012 0.14
171.1169 C13H15+ 1 171.1168 0.23
173.1325 C13H17+ 1 173.1325 0.23
175.1118 C12H15O+ 1 175.1117 0.47
176.1429 C12H18N+ 1 176.1434 -2.94
177.1273 C12H17O+ 1 177.1274 -0.31
178.1586 C12H20N+ 1 178.159 -2.21
182.1092 C14H14+ 1 182.109 1.18
183.1169 C14H15+ 1 183.1168 0.43
185.1325 C14H17+ 1 185.1325 0.35
187.1485 C14H19+ 1 187.1481 1.75
189.1279 C13H17O+ 1 189.1274 2.51
196.1246 C15H16+ 1 196.1247 -0.26
197.1325 C15H17+ 1 197.1325 -0.03
198.1405 C15H18+ 1 198.1403 1.13
199.1483 C15H19+ 1 199.1481 1.04
201.1635 C15H21+ 1 201.1638 -1.47
209.1324 C16H17+ 1 209.1325 -0.35
211.1482 C16H19+ 1 211.1481 0.51
213.1639 C16H21+ 1 213.1638 0.79
216.1742 C15H22N+ 1 216.1747 -2.18
223.1479 C17H19+ 1 223.1481 -0.86
224.1561 C17H20+ 1 224.156 0.51
225.1639 C17H21+ 1 225.1638 0.7
227.18 C17H23+ 1 227.1794 2.57
238.1718 C18H22+ 1 238.1716 0.87
242.1668 C17H22O+ 1 242.1665 1.36
253.1951 C19H25+ 1 253.1951 0.26
271.2055 C19H27O+ 1 271.2056 -0.59
380.2956 C26H38NO+ 1 380.2948 2.02
396.3261 C27H42NO+ 1 396.3261 0.05
414.3355 C27H44NO2+ 1 414.3367 -2.82
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
55.0541 1492.7 9
58.065 1142 7
67.0542 16048.8 98
69.0699 5163.6 31
70.0651 51146.2 313
79.0543 18196.5 111
81.0699 35189 215
82.0652 1860.4 11
83.0489 1156.8 7
83.0855 2868.7 17
86.0965 1884.9 11
91.0543 16235 99
93.0699 39434.6 242
95.0494 2413.8 14
95.0856 38743.5 237
96.0808 9075.8 55
97.065 3226.9 19
98.0966 6808.5 41
105.0699 27103.7 166
107.0856 57965.4 355
108.0806 1061.7 6
109.1012 74177.5 455
114.0914 18474.1 113
117.0699 10803.3 66
119.0856 29950.9 183
121.1012 67532.5 414
122.0963 2258.6 13
123.0803 1558 9
123.1169 7415.4 45
124.1121 83380.6 511
125.1202 2856.9 17
126.1278 67970.7 417
129.0698 8913.4 54
131.0856 36265.2 222
133.1012 88808.1 545
135.1169 12937 79
136.112 1235.2 7
137.0962 1384.3 8
138.1276 2264.2 13
141.0703 2208 13
142.0779 5310.9 32
143.0856 24836.6 152
145.1012 62686.1 384
147.1169 92256.5 566
148.1125 1526.7 9
149.0964 3313.4 20
149.1327 2885.1 17
150.1276 9616.5 59
151.1117 11042.4 67
152.1436 2102.1 12
155.0857 6949.2 42
157.1012 162783 999
159.1169 108100.5 663
161.0965 2824.1 17
161.1326 6932.9 42
162.1278 3684.9 22
163.1118 5962.8 36
164.1434 12339.1 75
169.1012 9313.7 57
171.1169 33041 202
173.1325 22117.3 135
175.1118 45261.1 277
176.1429 1343.4 8
177.1273 4605.5 28
178.1586 1687.8 10
182.1092 1703.2 10
183.1169 19450.4 119
185.1325 20849.6 127
187.1485 3068.8 18
189.1279 1315.2 8
196.1246 2591.5 15
197.1325 30869.4 189
198.1405 2150.5 13
199.1483 5689.8 34
201.1635 1995.9 12
209.1324 2880.8 17
211.1482 31323.6 192
213.1639 11492.1 70
216.1742 1658 10
223.1479 2573.6 15
224.1561 7798 47
225.1639 12981.4 79
227.18 1902.4 11
238.1718 8044.9 49
242.1668 2892.5 17
253.1951 108262.3 664
271.2055 15373.2 94
380.2956 2374.2 14
396.3261 60863.5 373
414.3355 6211 38
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