ACCESSION: MSBNK-NaToxAq-NA003534
RECORD_TITLE: Solasodin; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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$SPLASH: splash10-0a4i-3900000000-4547bcc0f235c3e28c83
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.89
58.065 C3H8N+ 1 58.0651 -1.34
65.0386 C5H5+ 1 65.0386 -0.03
67.0542 C5H7+ 1 67.0542 -0.13
68.0494 C4H6N+ 1 68.0495 -1.32
69.0699 C5H9+ 1 69.0699 -0.24
70.0651 C4H8N+ 1 70.0651 0.02
77.0387 C6H5+ 1 77.0386 1.6
79.0543 C6H7+ 1 79.0542 0.33
80.0495 C5H6N+ 1 80.0495 0.03
81.0699 C6H9+ 1 81.0699 0.23
82.0651 C5H8N+ 1 82.0651 -0.26
83.0493 C5H7O+ 1 83.0491 2.23
83.0853 C6H11+ 1 83.0855 -3.02
84.0807 C5H10N+ 1 84.0808 -0.65
86.0964 C5H12N+ 1 86.0964 -0.33
91.0543 C7H7+ 1 91.0542 0.3
93.0699 C7H9+ 1 93.0699 0.33
94.0651 C6H8N+ 1 94.0651 0.19
95.0493 C6H7O+ 1 95.0491 1.61
95.073 C6H9N+ 1 95.073 0.26
95.0855 C7H11+ 1 95.0855 0.07
96.0808 C6H10N+ 1 96.0808 0.18
97.0649 C6H9O+ 1 97.0648 0.88
98.0964 C6H12N+ 1 98.0964 0.05
105.0699 C8H9+ 1 105.0699 0.27
107.0855 C8H11+ 1 107.0855 0.14
108.0807 C7H10N+ 1 108.0808 -0.61
109.0648 C7H9O+ 1 109.0648 -0.19
109.0886 C7H11N+ 1 109.0886 -0.1
109.1012 C8H13+ 1 109.1012 -0.06
110.0965 C7H12N+ 1 110.0964 0.46
111.104 C7H13N+ 1 111.1043 -2.14
114.0913 C6H12NO+ 1 114.0913 -0.31
115.0542 C9H7+ 1 115.0542 0.18
117.0699 C9H9+ 1 117.0699 0.19
118.0779 C9H10+ 1 118.0777 2.01
119.0856 C9H11+ 1 119.0855 0.27
120.081 C8H10N+ 1 120.0808 2.08
121.1012 C9H13+ 1 121.1012 0.04
122.0964 C8H12N+ 1 122.0964 0.01
123.1168 C9H15+ 1 123.1168 -0.32
124.1121 C8H14N+ 1 124.1121 0.33
125.12 C8H15N+ 1 125.1199 0.52
126.1278 C8H16N+ 1 126.1277 0.46
128.0622 C10H8+ 1 128.0621 0.78
129.0699 C10H9+ 1 129.0699 -0.05
130.0776 C10H10+ 1 130.0777 -0.51
131.0855 C10H11+ 1 131.0855 0.08
133.1012 C10H13+ 1 133.1012 0.2
134.0968 C9H12N+ 1 134.0964 2.61
135.1044 C9H13N+ 1 135.1043 1.47
135.1168 C10H15+ 1 135.1168 -0.25
136.112 C9H14N+ 1 136.1121 -0.34
138.1276 C9H16N+ 1 138.1277 -1
141.0698 C11H9+ 1 141.0699 -0.27
142.0777 C11H10+ 1 142.0777 0.26
143.0855 C11H11+ 1 143.0855 -0.18
144.0931 C11H12+ 1 144.0934 -1.66
145.1012 C11H13+ 1 145.1012 0.34
147.1169 C11H15+ 1 147.1168 0.21
148.1121 C10H14N+ 1 148.1121 0.33
149.1197 C10H15N+ 1 149.1199 -1.53
150.1278 C10H16N+ 1 150.1277 0.31
152.1432 C10H18N+ 1 152.1434 -1.42
153.0698 C12H9+ 1 153.0699 -0.65
154.0774 C12H10+ 1 154.0777 -2.24
155.0856 C12H11+ 1 155.0855 0.42
156.0932 C12H12+ 1 156.0934 -0.76
157.1012 C12H13+ 1 157.1012 0.21
159.1169 C12H15+ 1 159.1168 0.49
161.1328 C12H17+ 1 161.1325 1.7
162.1278 C11H16N+ 1 162.1277 0.67
163.1353 C11H17N+ 1 163.1356 -1.31
164.1434 C11H18N+ 1 164.1434 0.28
167.0855 C13H11+ 1 167.0855 -0.14
168.0933 C13H12+ 1 168.0934 -0.6
169.1012 C13H13+ 1 169.1012 -0.05
171.1169 C13H15+ 1 171.1168 0.57
173.1325 C13H17+ 1 173.1325 0.29
174.1275 C12H16N+ 1 174.1277 -1.1
175.1119 C12H15O+ 1 175.1117 0.68
176.1435 C12H18N+ 1 176.1434 0.64
178.1592 C12H20N+ 1 178.159 0.88
181.1011 C14H13+ 1 181.1012 -0.69
182.1091 C14H14+ 1 182.109 0.32
183.1168 C14H15+ 1 183.1168 -0.1
185.1325 C14H17+ 1 185.1325 -0.11
188.1437 C13H18N+ 1 188.1434 1.93
195.117 C15H15+ 1 195.1168 0.7
196.1248 C15H16+ 1 196.1247 0.77
197.1325 C15H17+ 1 197.1325 0.22
198.1408 C15H18+ 1 198.1403 2.29
199.1482 C15H19+ 1 199.1481 0.21
202.1586 C14H20N+ 1 202.159 -2.29
203.1673 C14H21N+ 1 203.1669 1.99
204.1747 C14H22N+ 1 204.1747 0.26
209.1324 C16H17+ 1 209.1325 -0.17
210.1407 C16H18+ 1 210.1403 2.07
211.1481 C16H19+ 1 211.1481 -0.12
213.1639 C16H21+ 1 213.1638 0.73
216.1746 C15H22N+ 1 216.1747 -0.14
218.19 C15H24N+ 1 218.1903 -1.68
223.1482 C17H19+ 1 223.1481 0.29
224.1569 C17H20+ 1 224.156 4.37
225.1644 C17H21+ 1 225.1638 2.99
238.1717 C18H22+ 1 238.1716 0.22
253.195 C19H25+ 1 253.1951 -0.39
366.2781 C25H36NO+ 1 366.2791 -2.89
380.2944 C26H38NO+ 1 380.2948 -1.09
396.3256 C27H42NO+ 1 396.3261 -1.33
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
55.0542 2695.4 14
58.065 1864.5 9
65.0386 1685.8 8
67.0542 54600.5 286
68.0494 2770.8 14
69.0699 15642.3 82
70.0651 85183.8 446
77.0387 3813.1 19
79.0543 64109.3 336
80.0495 4188.4 21
81.0699 75731.2 397
82.0651 8464.4 44
83.0493 1539.6 8
83.0853 2601.6 13
84.0807 4913.9 25
86.0964 4449.5 23
91.0543 84465.6 443
93.0699 109828.1 576
94.0651 7420 38
95.0493 4325.7 22
95.073 11049.3 57
95.0855 73258.8 384
96.0808 16256.3 85
97.0649 4154.8 21
98.0964 8777.3 46
105.0699 132832.2 696
107.0855 84596.7 443
108.0807 8783.2 46
109.0648 3656 19
109.0886 7643.3 40
109.1012 51981.2 272
110.0965 7831.5 41
111.104 3167.6 16
114.0913 7599.2 39
115.0542 5073.6 26
117.0699 49734.4 260
118.0779 3707 19
119.0856 66684.2 349
120.081 1686.2 8
121.1012 54434.2 285
122.0964 11333.6 59
123.1168 3532 18
124.1121 81516 427
125.12 7297.8 38
126.1278 44019.3 230
128.0622 10958.9 57
129.0699 44655.3 234
130.0776 12365.7 64
131.0855 93081.1 488
133.1012 119399.5 626
134.0968 2297.9 12
135.1044 1517.1 7
135.1168 8004.9 41
136.112 7062.8 37
138.1276 4310 22
141.0698 14252.2 74
142.0777 61486.5 322
143.0855 56589.9 296
144.0931 19398.9 101
145.1012 80808.8 423
147.1169 82524 432
148.1121 15025.3 78
149.1197 3010.7 15
150.1278 29083.6 152
152.1432 2806.5 14
153.0698 1793.8 9
154.0774 2671 14
155.0856 23248.6 121
156.0932 9978.9 52
157.1012 190466.3 999
159.1169 100687.1 528
161.1328 4651.9 24
162.1278 15604.8 81
163.1353 2750.9 14
164.1434 19998.2 104
167.0855 4569.3 23
168.0933 6290.7 32
169.1012 30318.5 159
171.1169 35287.2 185
173.1325 15972.2 83
174.1275 1781.8 9
175.1119 12826.8 67
176.1435 5500 28
178.1592 2858.3 14
181.1011 7709.9 40
182.1091 10573.7 55
183.1168 32439.9 170
185.1325 17362.3 91
188.1437 1459 7
195.117 7939 41
196.1248 9784.2 51
197.1325 29551.5 154
198.1408 4851 25
199.1482 6261.4 32
202.1586 2525.2 13
203.1673 2790.7 14
204.1747 6007 31
209.1324 9592.9 50
210.1407 2162.5 11
211.1481 23100.1 121
213.1639 3046.9 15
216.1746 3095.2 16
218.19 1577 8
223.1482 13049.9 68
224.1569 5703.2 29
225.1644 5783.9 30
238.1717 8055.3 42
253.195 13124.8 68
366.2781 1645 8
380.2944 8733.4 45
396.3256 6458 33
//
