ACCESSION: MSBNK-NaToxAq-NA003171
RECORD_TITLE: Solasodin; LC-ESI-ITFT; MS2; CE: 70%; 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 70% (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: splash10-0ab9-1910000000-fb1d2bee20feb62db67e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 0.95
67.0542 C5H7+ 1 67.0542 -0.17
69.0699 C5H9+ 1 69.0699 0.73
70.0651 C4H8N+ 1 70.0651 0.11
79.0543 C6H7+ 1 79.0542 0.41
80.0495 C5H6N+ 1 80.0495 0.22
81.0699 C6H9+ 1 81.0699 0.8
82.0651 C5H8N+ 1 82.0651 -0.42
83.0494 C5H7O+ 1 83.0491 2.64
83.0855 C6H11+ 1 83.0855 -0.22
84.081 C5H10N+ 1 84.0808 2.76
86.0965 C5H12N+ 1 86.0964 0.56
91.0543 C7H7+ 1 91.0542 0.62
93.0699 C7H9+ 1 93.0699 0.57
95.0495 C6H7O+ 1 95.0491 3.67
95.0856 C7H11+ 1 95.0855 0.77
96.0808 C6H10N+ 1 96.0808 0.62
97.0649 C6H9O+ 1 97.0648 0.69
98.0966 C6H12N+ 1 98.0964 1.63
105.0699 C8H9+ 1 105.0699 0.57
107.0856 C8H11+ 1 107.0855 0.57
108.0808 C7H10N+ 1 108.0808 0.1
109.0886 C7H11N+ 1 109.0886 -0.1
109.1012 C8H13+ 1 109.1012 0.5
114.0914 C6H12NO+ 1 114.0913 0.7
115.054 C9H7+ 1 115.0542 -1.8
117.0699 C9H9+ 1 117.0699 0.47
119.0856 C9H11+ 1 119.0855 0.93
121.1013 C9H13+ 1 121.1012 0.75
122.0963 C8H12N+ 1 122.0964 -0.85
123.1169 C9H15+ 1 123.1168 0.75
124.1122 C8H14N+ 1 124.1121 0.65
125.1199 C8H15N+ 1 125.1199 0.28
126.1278 C8H16N+ 1 126.1277 0.71
129.07 C10H9+ 1 129.0699 0.9
131.0856 C10H11+ 1 131.0855 0.65
133.1013 C10H13+ 1 133.1012 0.76
135.117 C10H15+ 1 135.1168 0.98
141.0696 C11H9+ 1 141.0699 -1.92
142.0779 C11H10+ 1 142.0777 1.2
143.0857 C11H11+ 1 143.0855 0.86
144.0933 C11H12+ 1 144.0934 -0.1
145.1013 C11H13+ 1 145.1012 1.05
147.1169 C11H15+ 1 147.1168 0.81
148.1122 C10H14N+ 1 148.1121 1.02
149.0964 C10H13O+ 1 149.0961 2.07
149.1328 C11H17+ 1 149.1325 2.21
150.1279 C10H16N+ 1 150.1277 1.09
151.1117 C10H15O+ 1 151.1117 -0.4
152.1431 C10H18N+ 1 152.1434 -2.05
155.0857 C12H11+ 1 155.0855 0.99
156.0937 C12H12+ 1 156.0934 2.05
157.1013 C12H13+ 1 157.1012 0.68
159.117 C12H15+ 1 159.1168 0.85
161.0968 C11H13O+ 1 161.0961 4.49
161.1326 C12H17+ 1 161.1325 0.64
162.128 C11H16N+ 1 162.1277 1.41
163.1119 C11H15O+ 1 163.1117 1.25
164.1435 C11H18N+ 1 164.1434 0.83
169.1013 C13H13+ 1 169.1012 0.59
171.1169 C13H15+ 1 171.1168 0.41
173.1326 C13H17+ 1 173.1325 0.68
175.1119 C12H15O+ 1 175.1117 0.81
176.1435 C12H18N+ 1 176.1434 0.95
177.1274 C12H17O+ 1 177.1274 0.21
178.1582 C12H20N+ 1 178.159 -4.61
182.1088 C14H14+ 1 182.109 -0.92
183.117 C14H15+ 1 183.1168 0.76
184.1248 C14H16+ 1 184.1247 0.76
185.1326 C14H17+ 1 185.1325 0.85
187.1484 C14H19+ 1 187.1481 1.26
196.1247 C15H16+ 1 196.1247 0.05
197.1325 C15H17+ 1 197.1325 0.28
198.1403 C15H18+ 1 198.1403 0.13
199.1483 C15H19+ 1 199.1481 0.81
209.1323 C16H17+ 1 209.1325 -0.86
211.1482 C16H19+ 1 211.1481 0.44
212.1563 C16H20+ 1 212.156 1.87
213.1639 C16H21+ 1 213.1638 0.43
216.1747 C15H22N+ 1 216.1747 0.22
223.1484 C17H19+ 1 223.1481 1.26
224.1559 C17H20+ 1 224.156 -0.17
225.1639 C17H21+ 1 225.1638 0.64
227.1801 C17H23+ 1 227.1794 2.77
238.1715 C18H22+ 1 238.1716 -0.35
242.1667 C17H22O+ 1 242.1665 0.79
253.1952 C19H25+ 1 253.1951 0.68
271.2057 C19H27O+ 1 271.2056 0.08
380.2949 C26H38NO+ 1 380.2948 0.26
396.3261 C27H42NO+ 1 396.3261 0.05
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
55.0543 2244.1 16
67.0542 16731.4 123
69.0699 5104.5 37
70.0651 51779.4 380
79.0543 15426.1 113
80.0495 990.4 7
81.0699 27243.2 200
82.0651 1272.2 9
83.0494 1264.9 9
83.0855 2474.3 18
84.081 1130.6 8
86.0965 3933.1 28
91.0543 15046.1 110
93.0699 33769.4 248
95.0495 2026.9 14
95.0856 32979.4 242
96.0808 7198.4 52
97.0649 2736.2 20
98.0966 4715 34
105.0699 31414.6 231
107.0856 49606.1 364
108.0808 1305.2 9
109.0886 2508.8 18
109.1012 49141.8 361
114.0914 11415.8 83
115.054 1249.5 9
117.0699 10907.7 80
119.0856 24697.9 181
121.1013 50650.4 372
122.0963 1972.2 14
123.1169 5035.7 37
124.1122 52882.6 389
125.1199 3028.8 22
126.1278 36399.4 267
129.07 11202.1 82
131.0856 34769.4 255
133.1013 73669.6 541
135.117 8834.5 64
141.0696 2760 20
142.0779 6956.1 51
143.0857 21408.7 157
144.0933 2297.1 16
145.1013 51708.6 380
147.1169 70975.5 522
148.1122 1830.5 13
149.0964 1853.4 13
149.1328 1442.2 10
150.1279 7585.9 55
151.1117 5772.3 42
152.1431 2313.8 17
155.0857 7816.2 57
156.0937 950.4 6
157.1013 135790.1 999
159.117 82633.5 607
161.0968 1377.4 10
161.1326 5155.7 37
162.128 2331.8 17
163.1119 2140.4 15
164.1435 9773 71
169.1013 7861.3 57
171.1169 25578.4 188
173.1326 16193.1 119
175.1119 30178.3 222
176.1435 1393.1 10
177.1274 2411.9 17
178.1582 1785.6 13
182.1088 1940.5 14
183.117 16230.4 119
184.1248 1583.2 11
185.1326 15404.2 113
187.1484 1307.9 9
196.1247 2243.5 16
197.1325 25322.5 186
198.1403 1663.4 12
199.1483 5151.9 37
209.1323 2762.4 20
211.1482 23597.1 173
212.1563 4230.1 31
213.1639 5170.9 38
216.1747 1377.6 10
223.1484 4002.4 29
224.1559 7032.7 51
225.1639 9998 73
227.1801 1643.4 12
238.1715 7132 52
242.1667 1425.5 10
253.1952 52599.8 386
271.2057 5017.4 36
380.2949 2210.3 16
396.3261 26837.8 197
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