ACCESSION: MSBNK-Eawag-EQ314405
RECORD_TITLE: Simvastatin; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3144
CH$NAME: Simvastatin
CH$NAME: (1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
CH$NAME: 2,2-dimethylbutanoic acid [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-2-oxanyl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C25H38O5
CH$EXACT_MASS: 418.27192
CH$SMILES: O=C(O[C@@H]1[C@H]3C(=C/[C@H](C)C1)\C=C/[C@@H]([C@@H]3CC[C@H]2OC(=O)C[C@H](O)C2)C)C(C)(C)CC
CH$IUPAC: InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
CH$LINK: CAS
79902-63-9
CH$LINK: KEGG
D00434
CH$LINK: PUBCHEM
CID:54454
CH$LINK: INCHIKEY
RYMZZMVNJRMUDD-HGQWONQESA-N
CH$LINK: CHEMSPIDER
49179
CH$LINK: COMPTOX
DTXSID0023581
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 436.3049
MS$FOCUSED_ION: PRECURSOR_M/Z 419.2792
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0536-1900000000-d8a41a97ccbdb30e5a5e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0384 C5H5+ 1 65.0386 -1.95
67.0541 C5H7+ 1 67.0542 -1.59
68.997 C3HO2+ 1 68.9971 -1.53
69.0333 C4H5O+ 1 69.0335 -2.19
69.0698 C5H9+ 1 69.0699 -1.54
71.0127 C3H3O2+ 1 71.0128 -1.35
71.049 C4H7O+ 1 71.0491 -1.99
71.0854 C5H11+ 1 71.0855 -1.64
77.0384 C6H5+ 1 77.0386 -2.55
79.0541 C6H7+ 1 79.0542 -1.6
81.0697 C6H9+ 1 81.0699 -1.56
83.049 C5H7O+ 1 83.0491 -1.46
85.0646 C5H9O+ 1 85.0648 -2.37
89.0232 C3H5O3+ 1 89.0233 -1.91
91.0541 C7H7+ 1 91.0542 -1.94
93.0697 C7H9+ 1 93.0699 -2.11
95.049 C6H7O+ 1 95.0491 -1.28
95.0854 C7H11+ 1 95.0855 -1.75
97.0647 C6H9O+ 1 97.0648 -0.94
103.054 C8H7+ 1 103.0542 -1.81
105.0445 C6H5N2+ 1 105.0447 -2.42
105.0697 C8H9+ 1 105.0699 -1.59
107.0854 C8H11+ 1 107.0855 -1.28
109.0646 C7H9O+ 1 109.0648 -1.94
109.1009 C8H13+ 1 109.1012 -2.45
115.0541 C9H7+ 1 115.0542 -1.45
116.0618 C9H8+ 1 116.0621 -1.82
117.0696 C9H9+ 1 117.0699 -2.19
118.0777 C9H10+ 1 118.0777 -0.1
119.0853 C9H11+ 1 119.0855 -1.82
121.0645 C8H9O+ 1 121.0648 -2.57
121.1009 C9H13+ 1 121.1012 -2.2
123.0802 C8H11O+ 1 123.0804 -1.96
128.0618 C10H8+ 1 128.0621 -1.89
129.0696 C10H9+ 1 129.0699 -1.76
130.0776 C10H10+ 1 130.0777 -0.94
131.0853 C10H11+ 1 131.0855 -1.42
133.0646 C9H9O+ 1 133.0648 -1.59
133.101 C10H13+ 1 133.1012 -1.63
135.0799 C9H11O+ 1 135.0804 -4.3
141.0696 C11H9+ 1 141.0699 -1.75
142.0776 C11H10+ 1 142.0777 -0.72
143.0854 C11H11+ 1 143.0855 -0.89
144.0932 C11H12+ 1 144.0934 -0.98
145.0646 C10H9O+ 1 145.0648 -1.59
145.101 C11H13+ 1 145.1012 -1.29
147.0801 C10H11O+ 1 147.0804 -2.46
147.1167 C11H15+ 1 147.1168 -1
149.0961 C10H13O+ 1 149.0961 -0.21
153.0697 C12H9+ 1 153.0699 -1.22
154.0776 C12H10+ 1 154.0777 -0.98
155.0603 C10H7N2+ 1 155.0604 -0.29
155.0853 C12H11+ 1 155.0855 -1.72
156.0932 C12H12+ 1 156.0934 -1.1
157.101 C12H13+ 1 157.1012 -1.32
158.1088 C12H14+ 1 158.109 -1.21
159.1166 C12H15+ 1 159.1168 -1.11
160.1246 C12H16+ 1 160.1247 -0.26
161.0957 C11H13O+ 1 161.0961 -2.31
165.0698 C13H9+ 1 165.0699 -0.65
166.0777 C13H10+ 1 166.0777 -0.01
167.0852 C13H11+ 1 167.0855 -2.14
168.0931 C13H12+ 1 168.0934 -1.26
169.1009 C13H13+ 1 169.1012 -1.64
170.1086 C13H14+ 1 170.109 -2.66
171.1166 C13H15+ 1 171.1168 -1.56
173.1322 C13H17+ 1 173.1325 -1.37
178.0774 C14H10+ 1 178.0777 -1.75
179.0853 C14H11+ 1 179.0855 -1.15
180.0932 C14H12+ 1 180.0934 -0.9
181.1009 C14H13+ 1 181.1012 -1.31
182.1089 C14H14+ 1 182.109 -0.34
183.1167 C14H15+ 1 183.1168 -0.86
184.1246 C14H16+ 1 184.1247 -0.23
185.1323 C14H17+ 1 185.1325 -0.9
191.0858 C15H11+ 1 191.0855 1.27
192.093 C15H12+ 1 192.0934 -1.68
193.1011 C15H13+ 1 193.1012 -0.35
194.1088 C15H14+ 1 194.109 -0.99
195.1167 C15H15+ 1 195.1168 -0.8
196.1245 C15H16+ 1 196.1247 -0.93
197.1321 C15H17+ 1 197.1325 -1.81
198.1401 C15H18+ 1 198.1403 -1.07
199.1479 C15H19+ 1 199.1481 -1.29
201.1636 C15H21+ 1 201.1638 -0.93
205.1012 C16H13+ 1 205.1012 0.31
206.1089 C16H14+ 1 206.109 -0.49
207.1166 C16H15+ 1 207.1168 -0.85
208.1245 C16H16+ 1 208.1247 -0.78
209.1324 C16H17+ 1 209.1325 -0.37
210.1402 C16H18+ 1 210.1403 -0.44
211.111 C15H15O+ 1 211.1117 -3.32
211.148 C16H19+ 1 211.1481 -0.84
219.116 C17H15+ 1 219.1168 -3.73
221.1321 C17H17+ 1 221.1325 -1.61
223.1479 C17H19+ 1 223.1481 -0.97
225.1636 C17H21+ 1 225.1638 -0.83
234.1403 C18H18+ 1 234.1403 -0.09
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
65.0384 503622.1 19
67.0541 2533827.7 96
68.997 447865.9 17
69.0333 136953.2 5
69.0698 1265661 48
71.0127 536409.1 20
71.049 315685 12
71.0854 281592.3 10
77.0384 387433.5 14
79.0541 8626545.8 328
81.0697 7233057.4 275
83.049 1698387.7 64
85.0646 489301.5 18
89.0232 111073.4 4
91.0541 5786792.9 220
93.0697 3895091.8 148
95.049 1388733.9 52
95.0854 1378200.4 52
97.0647 764851 29
103.054 492566.9 18
105.0445 547087.5 20
105.0697 10890042.7 414
107.0854 2772524.3 105
109.0646 622252 23
109.1009 270934.7 10
115.0541 1201559.3 45
116.0618 626112.7 23
117.0696 3488841.7 132
118.0777 62926.6 2
119.0853 5352217.9 203
121.0645 109173.9 4
121.1009 622178.2 23
123.0802 123781.7 4
128.0618 6373247.5 242
129.0696 4817477.6 183
130.0776 1868478.8 71
131.0853 11159050.3 424
133.0646 123329.7 4
133.101 1084744.6 41
135.0799 82854.2 3
141.0696 2864796.9 108
142.0776 6520370.9 248
143.0854 26258128 999
144.0932 3171972.3 120
145.0646 410778.6 15
145.101 8089470.6 307
147.0801 256247.5 9
147.1167 291291.7 11
149.0961 274908.3 10
153.0697 986665.2 37
154.0776 1748276.8 66
155.0603 585889.2 22
155.0853 6105309.2 232
156.0932 4019110.8 152
157.101 6215828.5 236
158.1088 4604944.7 175
159.1166 4896667.3 186
160.1246 99766.6 3
161.0957 93760.5 3
165.0698 507135.3 19
166.0777 320487.2 12
167.0852 878603 33
168.0931 2287403.8 87
169.1009 8206010.2 312
170.1086 579209.8 22
171.1166 4153570.2 158
173.1322 5255294.3 199
178.0774 404192.1 15
179.0853 793930.9 30
180.0932 275016.6 10
181.1009 2167592.8 82
182.1089 1001462 38
183.1167 4313848.2 164
184.1246 586311.3 22
185.1323 454334.4 17
191.0858 91167.8 3
192.093 677265.2 25
193.1011 1081547.4 41
194.1088 339830.4 12
195.1167 916688.6 34
196.1245 653458.8 24
197.1321 1437236.4 54
198.1401 102913 3
199.1479 3314002.5 126
201.1636 113839.6 4
205.1012 447848.9 17
206.1089 125030.4 4
207.1166 572544.7 21
208.1245 374453.5 14
209.1324 247311.5 9
210.1402 697754.7 26
211.111 132453.3 5
211.148 356650.6 13
219.116 559788.2 21
221.1321 120273.4 4
223.1479 858416.5 32
225.1636 1521990 57
234.1403 102833.9 3
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