ACCESSION: MSBNK-NaToxAq-NA003535
RECORD_TITLE: Solasodin; LC-ESI-ITFT; MS2; CE: 90%; 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$NAME: (1S,2S,4S,5`R,6R,7S,8R,9S,12S,13R,16S)-5`,7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2`-piperidine]-16-ol
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$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 10.818 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$SPLASH: splash10-0a5c-3900000000-4d85256555fd410d5af6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -1.51
58.065 C3H8N+ 1 58.0651 -2.98
67.0542 C5H7+ 1 67.0542 -0.7
68.0495 C4H6N+ 1 68.0495 -0.08
69.0698 C5H9+ 1 69.0699 -0.79
70.0651 C4H8N+ 1 70.0651 -0.74
77.0386 C6H5+ 1 77.0386 -0.18
79.0542 C6H7+ 1 79.0542 -0.15
80.0494 C5H6N+ 1 80.0495 -0.45
81.0699 C6H9+ 1 81.0699 -0.24
82.0651 C5H8N+ 1 82.0651 -0.17
83.049 C5H7O+ 1 83.0491 -1.54
83.0855 C6H11+ 1 83.0855 -0.63
84.0807 C5H10N+ 1 84.0808 -0.37
86.0964 C5H12N+ 1 86.0964 -0.86
91.0542 C7H7+ 1 91.0542 -0.37
93.0698 C7H9+ 1 93.0699 -0.32
94.0652 C6H8N+ 1 94.0651 0.76
95.0491 C6H7O+ 1 95.0491 -0.72
95.0729 C6H9N+ 1 95.073 -0.06
95.0855 C7H11+ 1 95.0855 -0.33
96.0808 C6H10N+ 1 96.0808 -0.21
97.0647 C6H9O+ 1 97.0648 -0.85
98.0964 C6H12N+ 1 98.0964 0.13
103.0541 C8H7+ 1 103.0542 -1.44
105.0699 C8H9+ 1 105.0699 -0.24
107.0855 C8H11+ 1 107.0855 -0.36
108.0807 C7H10N+ 1 108.0808 -0.25
109.0647 C7H9O+ 1 109.0648 -1.17
109.0886 C7H11N+ 1 109.0886 0.11
109.1011 C8H13+ 1 109.1012 -0.62
110.0965 C7H12N+ 1 110.0964 0.25
111.1041 C7H13N+ 1 111.1043 -1.53
114.0913 C6H12NO+ 1 114.0913 -0.31
115.0542 C9H7+ 1 115.0542 -0.15
116.0622 C9H8+ 1 116.0621 0.91
117.0698 C9H9+ 1 117.0699 -0.46
118.0776 C9H10+ 1 118.0777 -1.22
119.0855 C9H11+ 1 119.0855 -0.18
121.1011 C9H13+ 1 121.1012 -0.28
122.0964 C8H12N+ 1 122.0964 0.13
123.1166 C9H15+ 1 123.1168 -1.56
124.112 C8H14N+ 1 124.1121 -0.28
125.1199 C8H15N+ 1 125.1199 0.15
126.1277 C8H16N+ 1 126.1277 -0.51
128.062 C10H8+ 1 128.0621 -0.05
129.0698 C10H9+ 1 129.0699 -0.4
130.0777 C10H10+ 1 130.0777 -0.16
131.0855 C10H11+ 1 131.0855 -0.5
133.1011 C10H13+ 1 133.1012 -0.37
134.0965 C9H12N+ 1 134.0964 0.68
135.1167 C10H15+ 1 135.1168 -0.7
136.112 C9H14N+ 1 136.1121 -0.78
138.1276 C9H16N+ 1 138.1277 -0.56
141.0699 C11H9+ 1 141.0699 -0.16
142.0777 C11H10+ 1 142.0777 -0.17
143.0854 C11H11+ 1 143.0855 -0.92
144.0931 C11H12+ 1 144.0934 -1.56
145.1011 C11H13+ 1 145.1012 -0.29
147.1168 C11H15+ 1 147.1168 -0.2
148.112 C10H14N+ 1 148.1121 -0.5
149.1198 C10H15N+ 1 149.1199 -0.81
150.1277 C10H16N+ 1 150.1277 -0.1
152.1435 C10H18N+ 1 152.1434 0.99
153.0693 C12H9+ 1 153.0699 -3.64
154.0774 C12H10+ 1 154.0777 -2.14
155.0855 C12H11+ 1 155.0855 -0.46
156.0929 C12H12+ 1 156.0934 -2.71
157.1011 C12H13+ 1 157.1012 -0.47
159.1168 C12H15+ 1 159.1168 0.01
161.1325 C12H17+ 1 161.1325 0.19
162.1277 C11H16N+ 1 162.1277 0.01
163.1348 C11H17N+ 1 163.1356 -4.3
164.1433 C11H18N+ 1 164.1434 -0.47
167.0855 C13H11+ 1 167.0855 0.13
168.0937 C13H12+ 1 168.0934 2.13
169.1011 C13H13+ 1 169.1012 -0.5
171.1168 C13H15+ 1 171.1168 -0.24
173.1326 C13H17+ 1 173.1325 0.47
174.1277 C12H16N+ 1 174.1277 0.13
175.1118 C12H15O+ 1 175.1117 0.33
176.1433 C12H18N+ 1 176.1434 -0.49
178.1589 C12H20N+ 1 178.159 -0.49
181.1012 C14H13+ 1 181.1012 0.16
182.109 C14H14+ 1 182.109 -0.1
183.1168 C14H15+ 1 183.1168 -0.1
185.1325 C14H17+ 1 185.1325 0.3
188.1433 C13H18N+ 1 188.1434 -0.43
190.1592 C13H20N+ 1 190.159 0.85
195.1165 C15H15+ 1 195.1168 -1.48
196.1247 C15H16+ 1 196.1247 0.23
197.1324 C15H17+ 1 197.1325 -0.32
198.1405 C15H18+ 1 198.1403 0.83
199.1475 C15H19+ 1 199.1481 -3.01
202.1593 C14H20N+ 1 202.159 1.33
203.1672 C14H21N+ 1 203.1669 1.54
204.1749 C14H22N+ 1 204.1747 1.3
209.1321 C16H17+ 1 209.1325 -2
211.1481 C16H19+ 1 211.1481 -0.33
212.1568 C16H20+ 1 212.156 4.05
213.1643 C16H21+ 1 213.1638 2.3
216.175 C15H22N+ 1 216.1747 1.49
218.1911 C15H24N+ 1 218.1903 3.35
223.148 C17H19+ 1 223.1481 -0.74
224.1568 C17H20+ 1 224.156 3.89
225.1637 C17H21+ 1 225.1638 -0.2
237.1639 C18H21+ 1 237.1638 0.35
238.1711 C18H22+ 1 238.1716 -1.96
253.195 C19H25+ 1 253.1951 -0.2
366.2804 C25H36NO+ 1 366.2791 3.44
380.2948 C26H38NO+ 1 380.2948 0.11
396.3277 C27H42NO+ 1 396.3261 4.14
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
55.0541 3302.2 23
58.065 1348.1 9
67.0542 50158.2 349
68.0495 3078.7 21
69.0698 11970.1 83
70.0651 80543.5 561
77.0386 6756.6 47
79.0542 64780.2 451
80.0494 7256.9 50
81.0699 64141.9 446
82.0651 9960.1 69
83.049 2051.2 14
83.0855 2816 19
84.0807 5335.2 37
86.0964 3790.3 26
91.0542 95586.8 665
93.0698 98099.9 683
94.0652 7335.9 51
95.0491 3965.9 27
95.0729 11834.6 82
95.0855 58785.8 409
96.0808 16089.5 112
97.0647 2887.5 20
98.0964 6962.8 48
103.0541 2005.4 13
105.0699 143385 999
107.0855 66344.6 462
108.0807 10683.1 74
109.0647 2834 19
109.0886 9656.7 67
109.1011 37483.1 261
110.0965 6332.4 44
111.1041 3040.5 21
114.0913 4545.4 31
115.0542 5926.5 41
116.0622 3851.7 26
117.0698 47951.9 334
118.0776 4395.9 30
119.0855 59212.3 412
121.1011 35666.7 248
122.0964 11865.9 82
123.1166 2790.5 19
124.112 60552.6 421
125.1199 6814.8 47
126.1277 31976.7 222
128.062 16940.7 118
129.0698 49760.2 346
130.0777 14951.8 104
131.0855 85328.4 594
133.1011 90206.8 628
134.0965 2873.7 20
135.1167 4195.6 29
136.112 6729.4 46
138.1276 3214.7 22
141.0699 16117.9 112
142.0777 69703.2 485
143.0854 49005.8 341
144.0931 20789.4 144
145.1011 64363.9 448
147.1168 63244.7 440
148.112 14589.9 101
149.1198 4112 28
150.1277 29081.9 202
152.1435 2424.2 16
153.0693 2072.9 14
154.0774 3869.9 26
155.0855 25646.2 178
156.0929 11282 78
157.1011 137948.8 961
159.1168 63745.3 444
161.1325 2406.4 16
162.1277 14208.9 98
163.1348 2367 16
164.1433 17939.8 124
167.0855 7142.5 49
168.0937 6465.4 45
169.1011 27123.7 188
171.1168 26074.6 181
173.1326 9647.7 67
174.1277 1642.3 11
175.1118 4997.5 34
176.1433 3377.7 23
178.1589 2613.6 18
181.1012 11102.3 77
182.109 9940.2 69
183.1168 26489.9 184
185.1325 11445.7 79
188.1433 2427.8 16
190.1592 2118.9 14
195.1165 5559.5 38
196.1247 8226.1 57
197.1324 20575.6 143
198.1405 2987.5 20
199.1475 2126.7 14
202.1593 4031 28
203.1672 2905 20
204.1749 5307.6 36
209.1321 7989.6 55
211.1481 12431.3 86
212.1568 4541.9 31
213.1643 1231.8 8
216.175 3594.2 25
218.1911 1319.4 9
223.148 12623.5 87
224.1568 4245.3 29
225.1637 3918.7 27
237.1639 2224.5 15
238.1711 6084.9 42
253.195 3748.4 26
366.2804 1232.9 8
380.2948 5994.7 41
396.3277 1659.5 11
//
