ACCESSION: MSBNK-NaToxAq-NA003536
RECORD_TITLE: Solasodin; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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$SPLASH: splash10-0536-3900000000-f7d9fd8dc5fb9432b074
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.065 C3H8N+ 1 58.0651 -2.46
65.0384 C5H5+ 1 65.0386 -2.49
67.0542 C5H7+ 1 67.0542 -0.58
68.0496 C4H6N+ 1 68.0495 1.26
69.0698 C5H9+ 1 69.0699 -0.79
70.0651 C4H8N+ 1 70.0651 -0.63
77.0386 C6H5+ 1 77.0386 -0.28
79.0542 C6H7+ 1 79.0542 -0.15
80.0495 C5H6N+ 1 80.0495 0.7
81.0699 C6H9+ 1 81.0699 -0.24
82.0651 C5H8N+ 1 82.0651 -0.82
83.0857 C6H11+ 1 83.0855 2.49
84.0809 C5H10N+ 1 84.0808 1.35
86.0965 C5H12N+ 1 86.0964 0.91
91.0542 C7H7+ 1 91.0542 -0.29
93.0699 C7H9+ 1 93.0699 -0.08
94.0651 C6H8N+ 1 94.0651 -0.3
95.0491 C6H7O+ 1 95.0491 -0.4
95.073 C6H9N+ 1 95.073 0.02
95.0855 C7H11+ 1 95.0855 -0.25
96.0808 C6H10N+ 1 96.0808 -0.05
97.0649 C6H9O+ 1 97.0648 1.43
98.0965 C6H12N+ 1 98.0964 0.44
103.0542 C8H7+ 1 103.0542 -0.25
105.0699 C8H9+ 1 105.0699 -0.17
107.0855 C8H11+ 1 107.0855 -0.08
108.0807 C7H10N+ 1 108.0808 -0.32
109.0646 C7H9O+ 1 109.0648 -1.59
109.0884 C7H11N+ 1 109.0886 -1.5
109.1012 C8H13+ 1 109.1012 -0.2
110.0964 C7H12N+ 1 110.0964 -0.51
111.1044 C7H13N+ 1 111.1043 1.29
114.0913 C6H12NO+ 1 114.0913 -0.45
115.0542 C9H7+ 1 115.0542 -0.62
116.0621 C9H8+ 1 116.0621 0.19
117.0699 C9H9+ 1 117.0699 -0.13
118.0778 C9H10+ 1 118.0777 0.97
119.0855 C9H11+ 1 119.0855 0.08
121.1011 C9H13+ 1 121.1012 -0.59
122.0964 C8H12N+ 1 122.0964 -0.55
124.1121 C8H14N+ 1 124.1121 -0.04
125.1199 C8H15N+ 1 125.1199 0.33
126.1277 C8H16N+ 1 126.1277 -0.51
128.062 C10H8+ 1 128.0621 -0.29
129.0698 C10H9+ 1 129.0699 -0.28
130.0776 C10H10+ 1 130.0777 -0.51
131.0855 C10H11+ 1 131.0855 -0.15
133.1012 C10H13+ 1 133.1012 -0.14
134.0962 C9H12N+ 1 134.0964 -1.37
135.1167 C10H15+ 1 135.1168 -0.93
136.112 C9H14N+ 1 136.1121 -0.78
138.1274 C9H16N+ 1 138.1277 -2.65
141.0698 C11H9+ 1 141.0699 -0.49
142.0777 C11H10+ 1 142.0777 -0.17
143.0854 C11H11+ 1 143.0855 -0.92
144.0932 C11H12+ 1 144.0934 -1.03
145.1011 C11H13+ 1 145.1012 -0.19
147.1168 C11H15+ 1 147.1168 -0.1
148.112 C10H14N+ 1 148.1121 -0.19
149.1193 C10H15N+ 1 149.1199 -4.29
150.1277 C10H16N+ 1 150.1277 -0.1
152.1433 C10H18N+ 1 152.1434 -0.62
153.0696 C12H9+ 1 153.0699 -1.55
154.0774 C12H10+ 1 154.0777 -2.14
155.0855 C12H11+ 1 155.0855 0.13
156.0933 C12H12+ 1 156.0934 -0.56
157.1011 C12H13+ 1 157.1012 -0.27
159.1168 C12H15+ 1 159.1168 -0.19
161.1323 C12H17+ 1 161.1325 -1.05
162.1277 C11H16N+ 1 162.1277 -0.46
164.1434 C11H18N+ 1 164.1434 0
167.0856 C13H11+ 1 167.0855 0.23
168.0931 C13H12+ 1 168.0934 -1.23
169.1012 C13H13+ 1 169.1012 -0.14
171.1167 C13H15+ 1 171.1168 -0.5
173.1324 C13H17+ 1 173.1325 -0.42
175.1116 C12H15O+ 1 175.1117 -0.72
176.1434 C12H18N+ 1 176.1434 0.12
181.1012 C14H13+ 1 181.1012 0.32
182.1087 C14H14+ 1 182.109 -1.44
183.1169 C14H15+ 1 183.1168 0.15
185.1326 C14H17+ 1 185.1325 0.72
188.1425 C13H18N+ 1 188.1434 -4.48
190.1584 C13H20N+ 1 190.159 -3.48
195.1169 C15H15+ 1 195.1168 0.16
196.1248 C15H16+ 1 196.1247 0.7
197.1324 C15H17+ 1 197.1325 -0.63
199.1482 C15H19+ 1 199.1481 0.13
202.159 C14H20N+ 1 202.159 -0.33
204.1746 C14H22N+ 1 204.1747 -0.42
209.1327 C16H17+ 1 209.1325 0.92
211.1484 C16H19+ 1 211.1481 1.4
216.1744 C15H22N+ 1 216.1747 -1.13
223.1481 C17H19+ 1 223.1481 -0.12
225.1645 C17H21+ 1 225.1638 3.05
237.1629 C18H21+ 1 237.1638 -3.83
238.172 C18H22+ 1 238.1716 1.69
253.1952 C19H25+ 1 253.1951 0.46
380.2947 C26H38NO+ 1 380.2948 -0.21
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
58.065 1800.9 11
65.0384 1356.1 8
67.0542 51316.1 334
68.0496 3539.1 23
69.0698 13982 91
70.0651 79883.3 521
77.0386 7620.5 49
79.0542 68930.7 449
80.0495 7321.9 47
81.0699 65477.1 427
82.0651 11291.6 73
83.0857 2360.2 15
84.0809 4036.1 26
86.0965 3812.5 24
91.0542 106092.7 692
93.0699 101328.8 661
94.0651 9939 64
95.0491 5731.7 37
95.073 12254.8 79
95.0855 52758 344
96.0808 16239.5 105
97.0649 2463.6 16
98.0965 8328.8 54
103.0542 4198.9 27
105.0699 153065.2 999
107.0855 55704.3 363
108.0807 12234.7 79
109.0646 2398.4 15
109.0884 7680.7 50
109.1012 27233.8 177
110.0964 9322.6 60
111.1044 2280.9 14
114.0913 3338.2 21
115.0542 7921 51
116.0621 7285.8 47
117.0699 49014.1 319
118.0778 4205.4 27
119.0855 58482.9 381
121.1011 23270.4 151
122.0964 12330 80
124.1121 43535.9 284
125.1199 4504.1 29
126.1277 19393.4 126
128.062 22190.3 144
129.0698 55422.5 361
130.0776 15382.6 100
131.0855 77093.5 503
133.1012 69780.1 455
134.0962 3435 22
135.1167 2883.3 18
136.112 6852.6 44
138.1274 4042.5 26
141.0698 23543 153
142.0777 85423.5 557
143.0854 45885.7 299
144.0932 19928.8 130
145.1011 53217.4 347
147.1168 44481.3 290
148.112 14361.5 93
149.1193 3195.3 20
150.1277 30609.3 199
152.1433 1767 11
153.0696 3705.2 24
154.0774 4202 27
155.0855 25263.5 164
156.0933 13085.1 85
157.1011 100452.6 655
159.1168 46356.3 302
161.1323 1700.9 11
162.1277 13451.5 87
164.1434 14998.5 97
167.0856 10411 67
168.0931 7712 50
169.1012 26019.5 169
171.1167 18440.8 120
173.1324 5274.6 34
175.1116 1539.8 10
176.1434 4510.1 29
181.1012 13521.7 88
182.1087 8965.2 58
183.1169 24473.6 159
185.1326 7317.3 47
188.1425 2799.8 18
190.1584 1983.4 12
195.1169 4928.9 32
196.1248 7056.5 46
197.1324 16182.1 105
199.1482 2797.4 18
202.159 3060.4 19
204.1746 3939.8 25
209.1327 7510.1 49
211.1484 6687.8 43
216.1744 3289.3 21
223.1481 11839 77
225.1645 1890.7 12
237.1629 2549.2 16
238.172 2867.5 18
253.1952 2011.9 13
380.2947 4939.9 32
//
