ACCESSION: MSBNK-NaToxAq-NA003538
RECORD_TITLE: Solasodin; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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$SPLASH: splash10-052f-4900000000-7fc8f51f10aac1dfefe9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -1.44
65.0385 C5H5+ 1 65.0386 -1.2
67.0542 C5H7+ 1 67.0542 -0.92
68.0493 C4H6N+ 1 68.0495 -2.21
69.0698 C5H9+ 1 69.0699 -0.68
70.0651 C4H8N+ 1 70.0651 -0.96
77.0386 C6H5+ 1 77.0386 -0.08
79.0542 C6H7+ 1 79.0542 -0.35
80.0494 C5H6N+ 1 80.0495 -0.92
81.0698 C6H9+ 1 81.0699 -0.43
82.0651 C5H8N+ 1 82.0651 0.11
83.0493 C5H7O+ 1 83.0491 1.4
84.0807 C5H10N+ 1 84.0808 -1.01
86.0963 C5H12N+ 1 86.0964 -1.48
91.0542 C7H7+ 1 91.0542 -0.54
92.0617 C7H8+ 1 92.0621 -3.54
93.0698 C7H9+ 1 93.0699 -0.57
94.0651 C6H8N+ 1 94.0651 -0.78
95.0491 C6H7O+ 1 95.0491 -0.32
95.0728 C6H9N+ 1 95.073 -1.42
95.0855 C7H11+ 1 95.0855 -0.65
96.0808 C6H10N+ 1 96.0808 0.03
98.0964 C6H12N+ 1 98.0964 -0.26
103.0542 C8H7+ 1 103.0542 -0.33
105.0698 C8H9+ 1 105.0699 -0.53
107.0726 C7H9N+ 1 107.073 -2.83
107.0855 C8H11+ 1 107.0855 -0.58
108.0808 C7H10N+ 1 108.0808 -0.11
109.065 C7H9O+ 1 109.0648 1.63
109.0886 C7H11N+ 1 109.0886 -0.17
109.1011 C8H13+ 1 109.1012 -0.76
110.0964 C7H12N+ 1 110.0964 0.11
111.1041 C7H13N+ 1 111.1043 -1.53
114.0913 C6H12NO+ 1 114.0913 -0.38
115.0541 C9H7+ 1 115.0542 -1.08
116.062 C9H8+ 1 116.0621 -0.21
117.0698 C9H9+ 1 117.0699 -0.52
118.0776 C9H10+ 1 118.0777 -0.58
119.0855 C9H11+ 1 119.0855 -0.5
120.0807 C8H10N+ 1 120.0808 -0.65
121.101 C9H13+ 1 121.1012 -1.1
122.0964 C8H12N+ 1 122.0964 -0.43
124.112 C8H14N+ 1 124.1121 -0.53
125.1202 C8H15N+ 1 125.1199 2.04
126.1277 C8H16N+ 1 126.1277 0.15
128.062 C10H8+ 1 128.0621 -0.29
129.0698 C10H9+ 1 129.0699 -0.52
130.0776 C10H10+ 1 130.0777 -0.75
131.0854 C10H11+ 1 131.0855 -0.62
133.1011 C10H13+ 1 133.1012 -0.37
134.0962 C9H12N+ 1 134.0964 -1.71
135.1042 C9H13N+ 1 135.1043 -0.57
135.1164 C10H15+ 1 135.1168 -3.52
136.112 C9H14N+ 1 136.1121 -0.56
138.1279 C9H16N+ 1 138.1277 1.1
141.0698 C11H9+ 1 141.0699 -0.6
142.0776 C11H10+ 1 142.0777 -0.71
143.0852 C11H11+ 1 143.0855 -1.99
144.0932 C11H12+ 1 144.0934 -1.35
145.1011 C11H13+ 1 145.1012 -0.5
147.1167 C11H15+ 1 147.1168 -0.72
148.112 C10H14N+ 1 148.1121 -0.29
149.1197 C10H15N+ 1 149.1199 -1.01
150.1277 C10H16N+ 1 150.1277 -0.41
153.0697 C12H9+ 1 153.0699 -1.45
154.0775 C12H10+ 1 154.0777 -1.35
155.0855 C12H11+ 1 155.0855 -0.17
156.0931 C12H12+ 1 156.0934 -1.93
157.1011 C12H13+ 1 157.1012 -0.66
159.1168 C12H15+ 1 159.1168 -0.09
162.1278 C11H16N+ 1 162.1277 0.67
164.1432 C11H18N+ 1 164.1434 -0.93
167.0854 C13H11+ 1 167.0855 -1.05
168.0932 C13H12+ 1 168.0934 -0.87
169.1012 C13H13+ 1 169.1012 -0.14
171.1165 C13H15+ 1 171.1168 -2.11
173.1326 C13H17+ 1 173.1325 0.64
176.1436 C12H18N+ 1 176.1434 1.33
181.101 C14H13+ 1 181.1012 -1.11
182.1087 C14H14+ 1 182.109 -1.69
183.1167 C14H15+ 1 183.1168 -0.93
185.1321 C14H17+ 1 185.1325 -1.84
188.1433 C13H18N+ 1 188.1434 -0.59
195.1166 C15H15+ 1 195.1168 -1.02
196.1249 C15H16+ 1 196.1247 1.32
197.1322 C15H17+ 1 197.1325 -1.25
202.1592 C14H20N+ 1 202.159 0.73
204.1748 C14H22N+ 1 204.1747 0.48
209.1327 C16H17+ 1 209.1325 0.85
211.1485 C16H19+ 1 211.1481 1.55
223.148 C17H19+ 1 223.1481 -0.4
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
55.0541 2057.6 17
65.0385 1441.5 12
67.0542 39019.9 332
68.0493 2411.8 20
69.0698 10951.7 93
70.0651 53550.1 455
77.0386 10494.8 89
79.0542 58490.6 497
80.0494 7949 67
81.0698 44725.6 380
82.0651 8518.1 72
83.0493 1270.7 10
84.0807 3782.6 32
86.0963 2239.2 19
91.0542 105282.5 896
92.0617 1309.2 11
93.0698 58516.4 498
94.0651 12048.6 102
95.0491 3666.4 31
95.0728 9597.7 81
95.0855 27118.2 230
96.0808 11008.2 93
98.0964 4223.5 35
103.0542 4571.5 38
105.0698 117372.6 999
107.0726 1728.1 14
107.0855 26778.9 227
108.0808 11441.3 97
109.065 1270.6 10
109.0886 6596.9 56
109.1011 11290.2 96
110.0964 7567.7 64
111.1041 1650.4 14
114.0913 1541.4 13
115.0541 14222.4 121
116.062 6479.1 55
117.0698 39224.9 333
118.0776 4919.7 41
119.0855 39136.3 333
120.0807 2320.8 19
121.101 9550.2 81
122.0964 8315.3 70
124.112 22406.1 190
125.1202 2687.9 22
126.1277 8869.9 75
128.062 25915.8 220
129.0698 50444.8 429
130.0776 15500.3 131
131.0854 47716.8 406
133.1011 32625.4 277
134.0962 3421.8 29
135.1042 1503 12
135.1164 1271.8 10
136.112 5148.9 43
138.1279 1288.6 10
141.0698 26290.6 223
142.0776 70340.7 598
143.0852 28859.1 245
144.0932 15472.7 131
145.1011 23850.9 203
147.1167 18273.1 155
148.112 11250.2 95
149.1197 2046.5 17
150.1277 21555.6 183
153.0697 4381.8 37
154.0775 4141.8 35
155.0855 21328.5 181
156.0931 9441.1 80
157.1011 43310.6 368
159.1168 13459.1 114
162.1278 8798.3 74
164.1432 5129.5 43
167.0854 10230.1 87
168.0932 6671 56
169.1012 14515.8 123
171.1165 6541.9 55
173.1326 1975 16
176.1436 2427.6 20
181.101 9459.5 80
182.1087 5774.7 49
183.1167 12749.4 108
185.1321 2181 18
188.1433 2776.1 23
195.1166 4618.7 39
196.1249 2952.1 25
197.1322 7984.6 67
202.1592 2938 25
204.1748 2363.6 20
209.1327 4701 40
211.1485 2069.2 17
223.148 5800.6 49
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