ACCESSION: MSBNK-NaToxAq-NA002793
RECORD_TITLE: Solasodin; LC-ESI-ITFT; MS2; CE: 55%; R=15000; [M+H]+
DATE: 2020.02.21
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 55% (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$CHROMATOGRAPHY: RETENTION_TIME 10.837 min
AC$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: splash10-0pba-1921000000-30c7d8871d0d022c253e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 0.11
67.0542 C5H7+ 1 67.0542 -0.59
69.0698 C5H9+ 1 69.0699 -0.95
70.0651 C4H8N+ 1 70.0651 -0.55
79.0542 C6H7+ 1 79.0542 -0.16
81.0699 C6H9+ 1 81.0699 0.11
83.0855 C6H11+ 1 83.0855 -0.09
86.0965 C5H12N+ 1 86.0964 1.13
91.0542 C7H7+ 1 91.0542 0.06
93.0699 C7H9+ 1 93.0699 0.52
95.0856 C7H11+ 1 95.0855 0.32
96.0808 C6H10N+ 1 96.0808 0.34
97.0649 C6H9O+ 1 97.0648 0.93
98.0964 C6H12N+ 1 98.0964 -0.01
105.0699 C8H9+ 1 105.0699 0.66
107.0856 C8H11+ 1 107.0855 0.3
109.1012 C8H13+ 1 109.1012 0.09
114.0913 C6H12NO+ 1 114.0913 -0.07
117.0699 C9H9+ 1 117.0699 0.49
119.0855 C9H11+ 1 119.0855 0.11
121.1012 C9H13+ 1 121.1012 0.05
123.1169 C9H15+ 1 123.1168 0.62
124.1121 C8H14N+ 1 124.1121 0.2
125.0961 C8H13O+ 1 125.0961 0.31
126.1277 C8H16N+ 1 126.1277 0.08
127.1119 C8H15O+ 1 127.1117 1.09
129.0699 C10H9+ 1 129.0699 0.11
131.0855 C10H11+ 1 131.0855 0
133.1012 C10H13+ 1 133.1012 0.34
135.1169 C10H15+ 1 135.1168 0.45
137.0957 C9H13O+ 1 137.0961 -2.83
143.0856 C11H11+ 1 143.0855 0.37
145.1012 C11H13+ 1 145.1012 0.45
147.1169 C11H15+ 1 147.1168 0.32
149.0961 C10H13O+ 1 149.0961 -0.15
149.1324 C11H17+ 1 149.1325 -0.42
151.1118 C10H15O+ 1 151.1117 0.14
155.0857 C12H11+ 1 155.0855 0.82
157.1012 C12H13+ 1 157.1012 0.21
159.1169 C12H15+ 1 159.1168 0.39
161.0962 C11H13O+ 1 161.0961 0.9
161.1326 C12H17+ 1 161.1325 0.56
163.1119 C11H15O+ 1 163.1117 1.25
164.1434 C11H18N+ 1 164.1434 0.38
165.1276 C11H17O+ 1 165.1274 1.24
168.1382 C10H18NO+ 1 168.1383 -0.48
169.1011 C13H13+ 1 169.1012 -0.37
171.1169 C13H15+ 1 171.1168 0.27
173.1325 C13H17+ 1 173.1325 0.28
175.1118 C12H15O+ 1 175.1117 0.26
177.1275 C12H17O+ 1 177.1274 0.35
183.1169 C14H15+ 1 183.1168 0.59
185.1326 C14H17+ 1 185.1325 0.84
187.1484 C14H19+ 1 187.1481 1.67
197.1325 C15H17+ 1 197.1325 0.07
199.1482 C15H19+ 1 199.1481 0.3
211.1483 C16H19+ 1 211.1481 0.94
213.1638 C16H21+ 1 213.1638 -0.01
224.1558 C17H20+ 1 224.156 -0.73
225.164 C17H21+ 1 225.1638 0.9
227.1802 C17H23+ 1 227.1794 3.44
238.1719 C18H22+ 1 238.1716 1.11
242.1667 C17H22O+ 1 242.1665 0.65
253.1951 C19H25+ 1 253.1951 0.18
271.2057 C19H27O+ 1 271.2056 0.36
396.3262 C27H42NO+ 1 396.3261 0.31
414.3367 C27H44NO2+ 1 414.3367 0.21
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
55.0542 1470.7 6
67.0542 10451 47
69.0698 4059.3 18
70.0651 45585.1 208
79.0542 9148.9 41
81.0699 21084 96
83.0855 1873.1 8
86.0965 2035.9 9
91.0542 4806.5 22
93.0699 20944.5 95
95.0856 24202.1 110
96.0808 8180.9 37
97.0649 2844.2 13
98.0964 5990.4 27
105.0699 14794.5 67
107.0856 48807.8 223
109.1012 75530.9 345
114.0913 36673.1 167
117.0699 5525.8 25
119.0855 20706.8 94
121.1012 69867.4 319
123.1169 8155.2 37
124.1121 82381.9 377
125.0961 1396.1 6
126.1277 93023.5 425
127.1119 2124 9
129.0699 4175 19
131.0855 26302.7 120
133.1012 75506.9 345
135.1169 14531.5 66
137.0957 2239.4 10
143.0856 19222.1 87
145.1012 51001 233
147.1169 86757.9 397
149.0961 6950.7 31
149.1324 3552.2 16
151.1118 19330.2 88
155.0857 3542 16
157.1012 136492.7 624
159.1169 90249.6 413
161.0962 4219.5 19
161.1326 6020.3 27
163.1119 8512.7 38
164.1434 6649.9 30
165.1276 1265.5 5
168.1382 1179.7 5
169.1011 6251.4 28
171.1169 35325.6 161
173.1325 22027.6 100
175.1118 66703.6 305
177.1275 8711.7 39
183.1169 14771 67
185.1326 14935.4 68
187.1484 4835.7 22
197.1325 28407.4 130
199.1482 4586.4 20
211.1483 27819.4 127
213.1638 13519.6 61
224.1558 7380.8 33
225.164 14045.8 64
227.1802 3174.7 14
238.1719 5476.4 25
242.1667 2782 12
253.1951 218257.4 999
271.2057 58938.1 269
396.3262 145167.2 664
414.3367 79820.7 365
//
