ACCESSION: MSBNK-NaToxAq-NA003169
RECORD_TITLE: Solasodin; LC-ESI-ITFT; MS2; CE: 60%; 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 60% (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: splash10-0a4j-1910000000-2c47e34cd253005003b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -1.13
67.0542 C5H7+ 1 67.0542 -0.86
69.0699 C5H9+ 1 69.0699 -0.26
70.0651 C4H8N+ 1 70.0651 -0.76
79.0542 C6H7+ 1 79.0542 0.21
80.0494 C5H6N+ 1 80.0495 -0.83
81.0699 C6H9+ 1 81.0699 -0.05
83.0854 C6H11+ 1 83.0855 -1.32
84.0808 C5H10N+ 1 84.0808 0.31
86.0963 C5H12N+ 1 86.0964 -1.03
91.0542 C7H7+ 1 91.0542 -0.47
93.0699 C7H9+ 1 93.0699 0
95.0491 C6H7O+ 1 95.0491 -0.34
95.0855 C7H11+ 1 95.0855 -0.19
96.0808 C6H10N+ 1 96.0808 -0.17
97.0647 C6H9O+ 1 97.0648 -0.73
98.0964 C6H12N+ 1 98.0964 -0.32
105.0699 C8H9+ 1 105.0699 -0.01
107.0855 C8H11+ 1 107.0855 -0.14
109.1011 C8H13+ 1 109.1012 -0.27
114.0913 C6H12NO+ 1 114.0913 -0.31
117.0699 C9H9+ 1 117.0699 0.21
119.0855 C9H11+ 1 119.0855 0.04
121.1011 C9H13+ 1 121.1012 -0.32
123.0803 C8H11O+ 1 123.0804 -0.79
123.1168 C9H15+ 1 123.1168 -0.18
124.1121 C8H14N+ 1 124.1121 -0.09
125.1197 C8H15N+ 1 125.1199 -1.54
126.1277 C8H16N+ 1 126.1277 -0.38
129.0699 C10H9+ 1 129.0699 -0.05
131.0855 C10H11+ 1 131.0855 -0.51
133.1012 C10H13+ 1 133.1012 -0.04
135.1167 C10H15+ 1 135.1168 -0.72
136.1124 C9H14N+ 1 136.1121 2.22
137.096 C9H13O+ 1 137.0961 -0.54
138.1278 C9H16N+ 1 138.1277 0.53
141.0697 C11H9+ 1 141.0699 -1.49
142.0778 C11H10+ 1 142.0777 0.77
143.0855 C11H11+ 1 143.0855 -0.2
145.1012 C11H13+ 1 145.1012 -0.01
147.1168 C11H15+ 1 147.1168 0.08
149.0961 C10H13O+ 1 149.0961 -0.08
149.1325 C11H17+ 1 149.1325 0.27
150.1276 C10H16N+ 1 150.1277 -0.94
151.1117 C10H15O+ 1 151.1117 -0.2
152.1433 C10H18N+ 1 152.1434 -0.34
155.0856 C12H11+ 1 155.0855 0.3
157.1011 C12H13+ 1 157.1012 -0.2
159.1168 C12H15+ 1 159.1168 -0.11
161.0959 C11H13O+ 1 161.0961 -1.01
161.1325 C12H17+ 1 161.1325 0.26
162.1277 C11H16N+ 1 162.1277 -0.28
163.1119 C11H15O+ 1 163.1117 0.78
164.1433 C11H18N+ 1 164.1434 -0.19
169.1011 C13H13+ 1 169.1012 -0.31
171.1168 C13H15+ 1 171.1168 -0.22
173.1325 C13H17+ 1 173.1325 -0.03
175.1117 C12H15O+ 1 175.1117 -0.06
177.1273 C12H17O+ 1 177.1274 -0.65
178.1591 C12H20N+ 1 178.159 0.27
182.1097 C14H14+ 1 182.109 3.86
183.1168 C14H15+ 1 183.1168 -0.15
185.1324 C14H17+ 1 185.1325 -0.22
187.1479 C14H19+ 1 187.1481 -1.11
189.1277 C13H17O+ 1 189.1274 1.7
196.1251 C15H16+ 1 196.1247 2.23
197.1324 C15H17+ 1 197.1325 -0.41
199.1482 C15H19+ 1 199.1481 0.28
201.1639 C15H21+ 1 201.1638 0.8
209.1321 C16H17+ 1 209.1325 -1.74
211.1481 C16H19+ 1 211.1481 -0.07
213.1638 C16H21+ 1 213.1638 -0.07
223.1484 C17H19+ 1 223.1481 1.33
224.1561 C17H20+ 1 224.156 0.44
225.1638 C17H21+ 1 225.1638 0.16
238.1717 C18H22+ 1 238.1716 0.29
242.1663 C17H22O+ 1 242.1665 -1.04
253.195 C19H25+ 1 253.1951 -0.34
271.2055 C19H27O+ 1 271.2056 -0.37
380.2954 C26H38NO+ 1 380.2948 1.7
396.3259 C27H42NO+ 1 396.3261 -0.41
414.3363 C27H44NO2+ 1 414.3367 -0.83
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
55.0542 1413.8 7
67.0542 15026.8 80
69.0699 5725.1 30
70.0651 57134.7 306
79.0542 15035.6 80
80.0494 936.7 5
81.0699 32540.5 174
83.0854 2618 14
84.0808 1607.5 8
86.0963 2491.1 13
91.0542 9586.9 51
93.0699 36610.6 196
95.0491 2864.4 15
95.0855 35386.2 189
96.0808 9837.6 52
97.0647 4527.8 24
98.0964 8804.4 47
105.0699 24412.8 131
107.0855 62026.4 332
109.1011 90772.2 487
114.0913 28612.9 153
117.0699 8339.8 44
119.0855 30791.1 165
121.1011 83210.1 446
123.0803 2036 10
123.1168 7148.6 38
124.1121 103342.1 554
125.1197 3602.6 19
126.1277 98536.6 528
129.0699 6354.5 34
131.0855 37536 201
133.1012 98439.6 528
135.1167 16202.7 86
136.1124 1388.6 7
137.096 2774.7 14
138.1278 2149.8 11
141.0697 2358.3 12
142.0778 1402.8 7
143.0855 22274.7 119
145.1012 68093.4 365
147.1168 109022.3 585
149.0961 5692.6 30
149.1325 3670.8 19
150.1276 6709 36
151.1117 17391.4 93
152.1433 1949.8 10
155.0856 6766.9 36
157.1011 180920.2 971
159.1168 120656.9 647
161.0959 3938.2 21
161.1325 9596.5 51
162.1277 2821.9 15
163.1119 9185.5 49
164.1433 12371.4 66
169.1011 8345.6 44
171.1168 43262.5 232
173.1325 28085.3 150
175.1117 69267.3 371
177.1273 8227 44
178.1591 2351 12
182.1097 1159.6 6
183.1168 18249 97
185.1324 23156.6 124
187.1479 4912.8 26
189.1277 1293.6 6
196.1251 1474.2 7
197.1324 33994.3 182
199.1482 6073.9 32
201.1639 1776.7 9
209.1321 2046.4 10
211.1481 34785.1 186
213.1638 15987.7 85
223.1484 2142.6 11
224.1561 9123.1 48
225.1638 15977.5 85
238.1717 8310.4 44
242.1663 2778.4 14
253.195 186090.6 999
271.2055 35483.2 190
380.2954 1256.5 6
396.3259 116570.4 625
414.3363 26666.8 143
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