ACCESSION: MSBNK-NaToxAq-NA003173
RECORD_TITLE: Solasodin; LC-ESI-ITFT; MS2; CE: 80%; 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 80% (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: splash10-0a4i-2900000000-6956fb0557ee00ddbf22
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0652 C3H8N+ 1 58.0651 2
67.0542 C5H7+ 1 67.0542 -0.17
69.0698 C5H9+ 1 69.0699 -1.37
70.0651 C4H8N+ 1 70.0651 0.01
79.0543 C6H7+ 1 79.0542 0.7
81.0699 C6H9+ 1 81.0699 0.52
82.0653 C5H8N+ 1 82.0651 2
86.0965 C5H12N+ 1 86.0964 1.01
91.0543 C7H7+ 1 91.0542 0.7
93.07 C7H9+ 1 93.0699 0.9
95.0491 C6H7O+ 1 95.0491 -0.83
95.0856 C7H11+ 1 95.0855 0.37
96.0808 C6H10N+ 1 96.0808 0.23
97.0647 C6H9O+ 1 97.0648 -0.65
105.0699 C8H9+ 1 105.0699 0.5
107.0856 C8H11+ 1 107.0855 0.43
109.0647 C7H9O+ 1 109.0648 -1.24
109.089 C7H11N+ 1 109.0886 3.54
109.1012 C8H13+ 1 109.1012 0.43
114.0915 C6H12NO+ 1 114.0913 1.57
115.0546 C9H7+ 1 115.0542 3.57
117.0699 C9H9+ 1 117.0699 0.34
119.0857 C9H11+ 1 119.0855 1.13
121.1012 C9H13+ 1 121.1012 0.56
123.0801 C8H11O+ 1 123.0804 -2.52
123.1174 C9H15+ 1 123.1168 4.53
124.1121 C8H14N+ 1 124.1121 0.59
125.1195 C8H15N+ 1 125.1199 -3.01
126.1278 C8H16N+ 1 126.1277 0.77
129.07 C10H9+ 1 129.0699 1.01
131.0856 C10H11+ 1 131.0855 0.54
133.1013 C10H13+ 1 133.1012 0.76
135.1169 C10H15+ 1 135.1168 0.18
141.0699 C11H9+ 1 141.0699 0.46
142.0778 C11H10+ 1 142.0777 0.99
143.0857 C11H11+ 1 143.0855 1.29
144.0939 C11H12+ 1 144.0934 4.13
145.1013 C11H13+ 1 145.1012 0.84
147.1169 C11H15+ 1 147.1168 0.5
150.1279 C10H16N+ 1 150.1277 1.29
155.0857 C12H11+ 1 155.0855 1.29
156.0936 C12H12+ 1 156.0934 1.76
157.1013 C12H13+ 1 157.1012 0.77
159.117 C12H15+ 1 159.1168 0.95
161.1326 C12H17+ 1 161.1325 1.02
162.1278 C11H16N+ 1 162.1277 0.28
164.1433 C11H18N+ 1 164.1434 -0.28
169.1015 C13H13+ 1 169.1012 2.13
171.117 C13H15+ 1 171.1168 0.85
173.1327 C13H17+ 1 173.1325 1.38
175.112 C12H15O+ 1 175.1117 1.25
182.109 C14H14+ 1 182.109 0.01
183.1169 C14H15+ 1 183.1168 0.18
185.1326 C14H17+ 1 185.1325 0.44
196.125 C15H16+ 1 196.1247 1.61
197.1327 C15H17+ 1 197.1325 1.13
198.1403 C15H18+ 1 198.1403 0.05
199.1481 C15H19+ 1 199.1481 -0.03
209.1326 C16H17+ 1 209.1325 0.38
211.1482 C16H19+ 1 211.1481 0.51
212.1564 C16H20+ 1 212.156 2.31
223.1484 C17H19+ 1 223.1481 1.33
224.156 C17H20+ 1 224.156 0.3
225.1636 C17H21+ 1 225.1638 -0.58
238.1723 C18H22+ 1 238.1716 2.85
253.195 C19H25+ 1 253.1951 -0.16
396.3269 C27H42NO+ 1 396.3261 2.05
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
58.0652 1107 18
67.0542 9588.6 156
69.0698 3551.2 57
70.0651 36503.8 594
79.0543 13019.7 212
81.0699 17123.5 278
82.0653 1392.5 22
86.0965 2569.9 41
91.0543 14772.9 240
93.07 26264.6 427
95.0491 2038.2 33
95.0856 19286.8 314
96.0808 3869.8 63
97.0647 1885.3 30
105.0699 25168.6 409
107.0856 21130.4 344
109.0647 1179.2 19
109.089 1285.7 20
109.1012 17840 290
114.0915 3415.4 55
115.0546 1433.1 23
117.0699 9026.2 147
119.0857 16359.9 266
121.1012 20533.5 334
123.0801 1144.2 18
123.1174 1905.2 31
124.1121 15540.1 253
125.1195 1733.1 28
126.1278 9922 161
129.07 8449.1 137
131.0856 20306.3 330
133.1013 32424.4 528
135.1169 2717.1 44
141.0699 2662.5 43
142.0778 11722.1 190
143.0857 12840.2 209
144.0939 2425.9 39
145.1013 23284.6 379
147.1169 27733.4 451
150.1279 3656.7 59
155.0857 5210.5 84
156.0936 1740.1 28
157.1013 61333.9 999
159.117 31383.9 511
161.1326 1373.2 22
162.1278 1381.1 22
164.1433 2577.1 41
169.1015 7208.5 117
171.117 12280.6 200
173.1327 5453.1 88
175.112 6426.1 104
182.109 2515.9 40
183.1169 9438.8 153
185.1326 6328 103
196.125 2042.6 33
197.1327 9192.7 149
198.1403 1681.2 27
199.1481 1377.8 22
209.1326 1631.4 26
211.1482 9363.8 152
212.1564 2161.8 35
223.1484 3606.9 58
224.156 2729.9 44
225.1636 3548.6 57
238.1723 3462.5 56
253.195 8105 132
396.3269 3183.6 51
//
