ACCESSION: MSBNK-Eawag-EQ314401
RECORD_TITLE: Simvastatin; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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: splash10-000e-0590000000-7f99e0b9531d4f42831a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0696 C5H9+ 1 69.0699 -3.43
71.0854 C5H11+ 1 71.0855 -1.36
79.0541 C6H7+ 1 79.0542 -1.73
81.0697 C6H9+ 1 81.0699 -2.3
83.049 C5H7O+ 1 83.0491 -2.06
83.0853 C6H11+ 1 83.0855 -3.33
85.0648 C5H9O+ 1 85.0648 -0.02
89.0232 C3H5O3+ 1 89.0233 -1.91
95.0854 C7H11+ 1 95.0855 -1.12
97.0647 C6H9O+ 1 97.0648 -1.46
99.0803 C6H11O+ 1 99.0804 -1.23
101.0595 C5H9O2+ 1 101.0597 -1.84
105.0697 C8H9+ 1 105.0699 -1.87
107.049 C7H7O+ 1 107.0491 -0.85
107.0854 C8H11+ 1 107.0855 -1.37
109.1013 C8H13+ 1 109.1012 1.22
111.0802 C7H11O+ 1 111.0804 -1.9
119.0852 C9H11+ 1 119.0855 -2.66
121.1009 C9H13+ 1 121.1012 -2.04
125.0595 C7H9O2+ 1 125.0597 -1.81
127.0751 C7H11O2+ 1 127.0754 -1.78
131.0853 C10H11+ 1 131.0855 -2.04
133.1009 C10H13+ 1 133.1012 -1.85
143.0701 C7H11O3+ 1 143.0703 -1.19
143.0851 C11H11+ 1 143.0855 -3.05
145.101 C11H13+ 1 145.1012 -1.08
147.1167 C11H15+ 1 147.1168 -0.66
157.1009 C12H13+ 1 157.1012 -1.95
159.1166 C12H15+ 1 159.1168 -1.24
161.1324 C12H17+ 1 161.1325 -0.79
163.1111 C11H15O+ 1 163.1117 -3.75
169.1007 C13H13+ 1 169.1012 -2.88
171.1166 C13H15+ 1 171.1168 -1.15
173.1322 C13H17+ 1 173.1325 -1.37
183.1169 C14H15+ 1 183.1168 0.51
185.1322 C14H17+ 1 185.1325 -1.39
187.1115 C13H15O+ 1 187.1117 -1.13
189.091 C12H13O2+ 1 189.091 0.02
191.1066 C12H15O2+ 1 191.1067 -0.08
197.1323 C15H17+ 1 197.1325 -1.05
199.1478 C15H19+ 1 199.1481 -1.64
201.1634 C15H21+ 1 201.1638 -1.82
203.1066 C13H15O2+ 1 203.1067 -0.47
205.1219 C13H17O2+ 1 205.1223 -1.74
207.1164 C16H15+ 1 207.1168 -1.87
209.117 C12H17O3+ 1 209.1172 -1.15
211.1116 C15H15O+ 1 211.1117 -0.62
211.1477 C16H19+ 1 211.1481 -1.98
213.1628 C16H21+ 1 213.1638 -4.54
215.1068 C14H15O2+ 1 215.1067 0.58
215.1794 C16H23+ 1 215.1794 -0.27
217.1218 C14H17O2+ 1 217.1223 -2.24
223.1478 C17H19+ 1 223.1481 -1.56
225.1634 C17H21+ 1 225.1638 -1.54
229.122 C15H17O2+ 1 229.1223 -1.51
239.1791 C18H23+ 1 239.1794 -1.33
241.1583 C17H21O+ 1 241.1587 -1.71
243.1741 C17H23O+ 1 243.1743 -0.95
249.1635 C19H21+ 1 249.1638 -1.15
257.1536 C17H21O2+ 1 257.1536 0.01
267.1741 C19H23O+ 1 267.1743 -0.9
285.1846 C19H25O2+ 1 285.1849 -1.18
303.1951 C19H27O3+ 1 303.1955 -1.36
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
69.0696 84830.5 1
71.0854 299069.3 6
79.0541 1658905.4 38
81.0697 901430.8 20
83.049 670759.8 15
83.0853 60959.1 1
85.0648 128826.3 2
89.0232 76449.4 1
95.0854 147940 3
97.0647 612937.5 14
99.0803 139071.9 3
101.0595 68941.8 1
105.0697 329694.9 7
107.049 1331068.6 30
107.0854 1286876.8 29
109.1013 83289.5 1
111.0802 154399.5 3
119.0852 140287.4 3
121.1009 371181.4 8
125.0595 1915659.8 44
127.0751 260671.9 6
131.0853 694139.1 16
133.1009 289983.8 6
143.0701 5587670.7 129
143.0851 460687.6 10
145.101 1298953.7 30
147.1167 154554.8 3
157.1009 1005005 23
159.1166 2103239.6 48
161.1324 130081.8 3
163.1111 64617.1 1
169.1007 794606.4 18
171.1166 1413471.6 32
173.1322 15672052.9 363
183.1169 275764.5 6
185.1322 548218.3 12
187.1115 137082.2 3
189.091 338091.1 7
191.1066 932356.1 21
197.1323 354281.6 8
199.1478 43113532.9 999
201.1634 7374083.2 170
203.1066 147607.6 3
205.1219 488671.8 11
207.1164 94612.5 2
209.117 1112910 25
211.1116 150388.9 3
211.1477 465270.1 10
213.1628 110378.6 2
215.1068 69015.5 1
215.1794 454229.2 10
217.1218 77429.5 1
223.1478 3135451.3 72
225.1634 18652797.9 432
229.122 475789.4 11
239.1791 4843493.3 112
241.1583 321813.6 7
243.1741 27130981.8 628
249.1635 6017087.5 139
257.1536 415427.9 9
267.1741 16997607.4 393
285.1846 38581531.9 893
303.1951 13373307.3 309
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