ACCESSION: MSBNK-NaToxAq-NA003537
RECORD_TITLE: Solasodin; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$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$SPLASH: splash10-052f-4900000000-64708127a7fcdda6fa7a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.76
58.065 C3H8N+ 1 58.0651 -2
65.0384 C5H5+ 1 65.0386 -2.37
67.0542 C5H7+ 1 67.0542 -0.92
68.0494 C4H6N+ 1 68.0495 -1.65
69.0698 C5H9+ 1 69.0699 -0.46
70.0651 C4H8N+ 1 70.0651 -0.74
77.0386 C6H5+ 1 77.0386 -0.28
79.0542 C6H7+ 1 79.0542 -0.25
80.0495 C5H6N+ 1 80.0495 0.03
81.0699 C6H9+ 1 81.0699 -0.24
82.0651 C5H8N+ 1 82.0651 -0.36
83.0854 C6H11+ 1 83.0855 -1
84.0808 C5H10N+ 1 84.0808 0.44
86.0965 C5H12N+ 1 86.0964 1
91.0542 C7H7+ 1 91.0542 -0.37
92.0617 C7H8+ 1 92.0621 -3.38
93.0698 C7H9+ 1 93.0699 -0.4
94.0651 C6H8N+ 1 94.0651 -0.14
95.0491 C6H7O+ 1 95.0491 -0.8
95.0729 C6H9N+ 1 95.073 -0.94
95.0855 C7H11+ 1 95.0855 -0.41
96.0807 C6H10N+ 1 96.0808 -0.69
98.0964 C6H12N+ 1 98.0964 0.2
103.0541 C8H7+ 1 103.0542 -1.66
105.0698 C8H9+ 1 105.0699 -0.38
107.0728 C7H9N+ 1 107.073 -1.05
107.0855 C8H11+ 1 107.0855 -0.43
108.0807 C7H10N+ 1 108.0808 -0.82
109.0649 C7H9O+ 1 109.0648 0.86
109.0885 C7H11N+ 1 109.0886 -0.8
109.1011 C8H13+ 1 109.1012 -0.55
110.0964 C7H12N+ 1 110.0964 -0.51
114.0915 C6H12NO+ 1 114.0913 1.22
115.0542 C9H7+ 1 115.0542 -0.55
116.0621 C9H8+ 1 116.0621 -0.01
117.0698 C9H9+ 1 117.0699 -0.46
118.0777 C9H10+ 1 118.0777 0.33
119.0855 C9H11+ 1 119.0855 -0.11
120.0806 C8H10N+ 1 120.0808 -1.54
121.1011 C9H13+ 1 121.1012 -0.53
122.0963 C8H12N+ 1 122.0964 -0.93
124.112 C8H14N+ 1 124.1121 -0.47
125.1197 C8H15N+ 1 125.1199 -1.74
126.1277 C8H16N+ 1 126.1277 -0.57
128.062 C10H8+ 1 128.0621 -0.29
129.0698 C10H9+ 1 129.0699 -0.64
130.0776 C10H10+ 1 130.0777 -0.98
131.0855 C10H11+ 1 131.0855 -0.5
133.1011 C10H13+ 1 133.1012 -0.26
134.0964 C9H12N+ 1 134.0964 -0.23
136.1121 C9H14N+ 1 136.1121 0.11
138.1278 C9H16N+ 1 138.1277 0.77
141.0699 C11H9+ 1 141.0699 -0.05
142.0777 C11H10+ 1 142.0777 -0.28
143.0853 C11H11+ 1 143.0855 -1.24
144.0931 C11H12+ 1 144.0934 -1.45
145.1011 C11H13+ 1 145.1012 -0.19
147.1168 C11H15+ 1 147.1168 -0.51
148.112 C10H14N+ 1 148.1121 -0.19
149.1199 C10H15N+ 1 149.1199 -0.3
150.1276 C10H16N+ 1 150.1277 -0.91
153.0696 C12H9+ 1 153.0699 -2.05
154.0777 C12H10+ 1 154.0777 0.24
155.0855 C12H11+ 1 155.0855 -0.07
156.093 C12H12+ 1 156.0934 -2.12
157.1011 C12H13+ 1 157.1012 -0.56
159.1168 C12H15+ 1 159.1168 -0.28
162.1279 C11H16N+ 1 162.1277 0.85
164.1434 C11H18N+ 1 164.1434 0.37
167.0855 C13H11+ 1 167.0855 0.04
168.0932 C13H12+ 1 168.0934 -0.96
169.1012 C13H13+ 1 169.1012 -0.14
171.1167 C13H15+ 1 171.1168 -0.77
173.1325 C13H17+ 1 173.1325 -0.06
176.1433 C12H18N+ 1 176.1434 -0.23
178.1597 C12H20N+ 1 178.159 3.54
181.1011 C14H13+ 1 181.1012 -0.43
182.1091 C14H14+ 1 182.109 0.49
183.1168 C14H15+ 1 183.1168 -0.18
185.1326 C14H17+ 1 185.1325 0.72
188.1436 C13H18N+ 1 188.1434 1.11
195.1165 C15H15+ 1 195.1168 -1.48
196.1246 C15H16+ 1 196.1247 -0.08
197.1326 C15H17+ 1 197.1325 0.76
199.1475 C15H19+ 1 199.1481 -3.24
202.1597 C14H20N+ 1 202.159 3.14
204.1749 C14H22N+ 1 204.1747 1.23
209.1326 C16H17+ 1 209.1325 0.55
210.1411 C16H18+ 1 210.1403 3.81
211.1485 C16H19+ 1 211.1481 1.83
212.1562 C16H20+ 1 212.156 1.39
216.1749 C15H22N+ 1 216.1747 1.2
223.1479 C17H19+ 1 223.1481 -0.81
225.1637 C17H21+ 1 225.1638 -0.54
237.1639 C18H21+ 1 237.1638 0.67
238.1716 C18H22+ 1 238.1716 0.03
380.2949 C26H38NO+ 1 380.2948 0.35
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
55.0541 2157.2 15
58.065 1491 10
65.0384 1639.8 12
67.0542 47995.4 352
68.0494 3016.8 22
69.0698 9521.3 69
70.0651 66381.9 487
77.0386 9604.1 70
79.0542 65595.6 481
80.0495 7114.1 52
81.0699 53769.3 394
82.0651 10403.3 76
83.0854 1185.3 8
84.0808 4250.4 31
86.0965 3132.6 23
91.0542 101182.5 742
92.0617 1457.3 10
93.0698 74864.3 549
94.0651 10887.5 79
95.0491 4795.3 35
95.0729 9131.2 67
95.0855 39391.9 289
96.0807 12145.6 89
98.0964 5246 38
103.0541 3815.8 28
105.0698 136048.7 999
107.0728 2365.6 17
107.0855 37471.2 275
108.0807 13108.2 96
109.0649 1762.4 12
109.0885 5274 38
109.1011 16676.8 122
110.0964 7046.3 51
114.0915 1743.4 12
115.0542 11813.3 86
116.0621 5177.9 38
117.0698 47533.8 349
118.0777 5215.7 38
119.0855 45274.1 332
120.0806 1943.1 14
121.1011 15821.1 116
122.0963 8254.3 60
124.112 32625.3 239
125.1197 3487.1 25
126.1277 13321 97
128.062 24275.9 178
129.0698 55042.9 404
130.0776 17126.9 125
131.0855 57810.2 424
133.1011 44466.8 326
134.0964 2987.1 21
136.1121 6359.3 46
138.1278 2418.7 17
141.0699 21569.2 158
142.0777 77261.6 567
143.0853 36818.6 270
144.0931 17381.1 127
145.1011 33025.9 242
147.1168 28969.2 212
148.112 13778.2 101
149.1199 2495.2 18
150.1276 22968 168
153.0696 3837.8 28
154.0777 4272.8 31
155.0855 21542.3 158
156.093 9348.7 68
157.1011 62630.6 459
159.1168 26102.1 191
162.1279 10732.5 78
164.1434 10852.3 79
167.0855 8768.9 64
168.0932 6754.3 49
169.1012 18831 138
171.1167 12322.2 90
173.1325 3316.4 24
176.1433 3324.6 24
178.1597 1275.7 9
181.1011 11116.2 81
182.1091 6345.4 46
183.1168 18065.5 132
185.1326 3248.6 23
188.1436 2729.2 20
195.1165 5574.5 40
196.1246 4781.4 35
197.1326 11723.5 86
199.1475 2073.3 15
202.1597 3183.8 23
204.1749 3396.9 24
209.1326 5957.9 43
210.1411 1674.9 12
211.1485 3541.3 26
212.1562 1481.9 10
216.1749 1705 12
223.1479 9360.4 68
225.1637 1329.8 9
237.1639 1453.3 10
238.1716 1850.4 13
380.2949 2109.8 15
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