ACCESSION: MSBNK-Eawag-EQ313903
RECORD_TITLE: Lovastatin; LC-ESI-QFT; MS2; CE: 45; 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 3139
CH$NAME: Lovastatin
CH$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 (2S)-2-methylbutanoate
CH$NAME: (2S)-2-methylbutanoic acid [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-2-oxanyl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H36O5
CH$EXACT_MASS: 404.25627
CH$SMILES: O=C(O[C@@H]1[C@H]3C(=C/[C@H](C)C1)\C=C/[C@@H]([C@@H]3CC[C@H]2OC(=O)C[C@H](O)C2)C)[C@@H](C)CC
CH$IUPAC: InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1
CH$LINK: CAS
75330-75-5
CH$LINK: CHEBI
40303
CH$LINK: KEGG
C07074
CH$LINK: PUBCHEM
CID:53232
CH$LINK: INCHIKEY
PCZOHLXUXFIOCF-BXMDZJJMSA-N
CH$LINK: CHEMSPIDER
48085
CH$LINK: COMPTOX
DTXSID5020784
AC$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 45 (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$CHROMATOGRAPHY: RETENTION_TIME 15.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 405.2632
MS$FOCUSED_ION: PRECURSOR_M/Z 405.2636
MS$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$SPLASH: splash10-0592-1910000000-38bd634327305fe325cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 0.06
57.0699 C4H9+ 1 57.0699 1.28
67.0542 C5H7+ 1 67.0542 -0.84
68.9971 C3HO2+ 1 68.9971 -0.23
69.0699 C5H9+ 1 69.0699 -0.39
71.0128 C3H3O2+ 1 71.0128 0.34
71.0491 C4H7O+ 1 71.0491 -0.3
77.0384 C6H5+ 1 77.0386 -1.64
79.0542 C6H7+ 1 79.0542 -0.46
81.0699 C6H9+ 1 81.0699 -0.33
83.0491 C5H7O+ 1 83.0491 -0.38
83.0855 C6H11+ 1 83.0855 0.04
85.0647 C5H9O+ 1 85.0648 -0.72
89.0232 C3H5O3+ 1 89.0233 -1.47
91.0542 C7H7+ 1 91.0542 -0.84
93.0698 C7H9+ 1 93.0699 -0.61
95.0491 C6H7O+ 1 95.0491 -0.22
95.0854 C7H11+ 1 95.0855 -0.81
97.0647 C6H9O+ 1 97.0648 -0.84
105.0699 C8H9+ 1 105.0699 -0.16
107.0855 C8H11+ 1 107.0855 -0.16
109.0647 C7H9O+ 1 109.0648 -1.02
109.1011 C8H13+ 1 109.1012 -0.43
115.0539 C9H7+ 1 115.0542 -2.84
117.0697 C9H9+ 1 117.0699 -1.17
119.0855 C9H11+ 1 119.0855 -0.22
121.1011 C9H13+ 1 121.1012 -0.96
123.0803 C8H11O+ 1 123.0804 -0.91
125.0597 C7H9O2+ 1 125.0597 -0.21
128.0619 C10H8+ 1 128.0621 -1.26
129.0698 C10H9+ 1 129.0699 -0.44
130.0775 C10H10+ 1 130.0777 -1.24
131.0855 C10H11+ 1 131.0855 -0.28
133.1011 C10H13+ 1 133.1012 -0.5
135.0805 C9H11O+ 1 135.0804 0.73
135.1168 C10H15+ 1 135.1168 -0.5
141.0698 C11H9+ 1 141.0699 -0.61
142.0779 C11H10+ 1 142.0777 1.4
143.0856 C11H11+ 1 143.0855 0.3
144.0935 C11H12+ 1 144.0934 0.75
145.1012 C11H13+ 1 145.1012 0.02
147.0801 C10H11O+ 1 147.0804 -2.05
147.1169 C11H15+ 1 147.1168 0.77
149.0963 C10H13O+ 1 149.0961 1.6
151.0753 C9H11O2+ 1 151.0754 -0.37
153.0693 C12H9+ 1 153.0699 -3.57
154.0778 C12H10+ 1 154.0777 0.9
155.0855 C12H11+ 1 155.0855 -0.3
156.0935 C12H12+ 1 156.0934 1.27
157.1012 C12H13+ 1 157.1012 -0.04
158.109 C12H14+ 1 158.109 0.24
159.1168 C12H15+ 1 159.1168 -0.17
160.1248 C12H16+ 1 160.1247 0.74
161.0958 C11H13O+ 1 161.0961 -1.69
161.1326 C12H17+ 1 161.1325 0.83
163.0752 C10H11O2+ 1 163.0754 -0.96
163.1115 C11H15O+ 1 163.1117 -1.36
165.0911 C10H13O2+ 1 165.091 0.33
167.0854 C13H11+ 1 167.0855 -1
168.0935 C13H12+ 1 168.0934 0.64
169.1011 C13H13+ 1 169.1012 -0.34
170.1088 C13H14+ 1 170.109 -1.01
171.1168 C13H15+ 1 171.1168 -0.22
173.1325 C13H17+ 1 173.1325 -0.1
177.0908 C11H13O2+ 1 177.091 -1.05
177.1274 C12H17O+ 1 177.1274 -0.18
179.0856 C14H11+ 1 179.0855 0.58
181.1012 C14H13+ 1 181.1012 -0.09
182.1086 C14H14+ 1 182.109 -2.48
183.1169 C14H15+ 1 183.1168 0.24
184.1248 C14H16+ 1 184.1247 0.7
185.0961 C13H13O+ 1 185.0961 -0.01
185.1326 C14H17+ 1 185.1325 0.83
187.1116 C13H15O+ 1 187.1117 -0.65
187.148 C14H19+ 1 187.1481 -0.68
189.0908 C12H13O2+ 1 189.091 -1.09
191.1067 C12H15O2+ 1 191.1067 0.18
192.0934 C15H12+ 1 192.0934 0.41
193.1012 C15H13+ 1 193.1012 -0.09
194.1093 C15H14+ 1 194.109 1.28
195.1169 C15H15+ 1 195.1168 0.22
196.1247 C15H16+ 1 196.1247 -0.01
197.1325 C15H17+ 1 197.1325 0.02
198.1405 C15H18+ 1 198.1403 1.2
199.148 C15H19+ 1 199.1481 -0.44
201.1637 C15H21+ 1 201.1638 -0.43
203.1064 C13H15O2+ 1 203.1067 -1.41
205.1014 C16H13+ 1 205.1012 1.33
205.1225 C13H17O2+ 1 205.1223 0.75
207.1169 C16H15+ 1 207.1168 0.16
208.1245 C16H16+ 1 208.1247 -0.54
209.1326 C16H17+ 1 209.1325 0.4
210.1399 C16H18+ 1 210.1403 -1.91
211.1118 C15H15O+ 1 211.1117 0.04
211.1479 C16H19+ 1 211.1481 -0.89
213.1637 C16H21+ 1 213.1638 -0.17
215.1796 C16H23+ 1 215.1794 0.8
219.1171 C17H15+ 1 219.1168 1.25
220.1248 C17H16+ 1 220.1247 0.45
221.1324 C17H17+ 1 221.1325 -0.48
223.1482 C17H19+ 1 223.1481 0.55
225.1637 C17H21+ 1 225.1638 -0.3
229.1226 C15H17O2+ 1 229.1223 1.41
234.1405 C18H18+ 1 234.1403 1.06
239.1432 C17H19O+ 1 239.143 0.83
239.1795 C18H23+ 1 239.1794 0.3
243.1745 C17H23O+ 1 243.1743 0.57
249.1637 C19H21+ 1 249.1638 -0.39
267.1744 C19H23O+ 1 267.1743 0.11
285.1851 C19H25O2+ 1 285.1849 0.68
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
55.0542 103898.6 3
57.0699 216495.2 6
67.0542 1349855.1 40
68.9971 413033.7 12
69.0699 1726631 52
71.0128 211149.5 6
71.0491 478221 14
77.0384 163965.3 4
79.0542 7931375 240
81.0699 8100762.5 245
83.0491 3703665.9 112
83.0855 395914.5 12
85.0647 1678449.8 50
89.0232 883003.8 26
91.0542 1460114.2 44
93.0698 3420376.2 103
95.0491 618176.8 18
95.0854 2315952.5 70
97.0647 2491558.5 75
105.0699 6811337 206
107.0855 6036952.6 183
109.0647 724319.2 21
109.1011 559226.3 16
115.0539 199617.9 6
117.0697 1177825.9 35
119.0855 4191338.7 127
121.1011 2090317.8 63
123.0803 163893.6 4
125.0597 569855.5 17
128.0619 942239 28
129.0698 1023244.5 31
130.0775 162746.1 4
131.0855 9117449.4 276
133.1011 1962019.6 59
135.0805 571694.8 17
135.1168 482165.7 14
141.0698 728381.3 22
142.0779 1492826.4 45
143.0856 18640379.7 565
144.0935 1010460.9 30
145.1012 11228954.9 340
147.0801 115196.5 3
147.1169 1026844.8 31
149.0963 633988.3 19
151.0753 498997.2 15
153.0693 127215.1 3
154.0778 196483.7 5
155.0855 3929981.6 119
156.0935 1610840.9 48
157.1012 9180582.2 278
158.109 2885893.2 87
159.1168 13148843.6 399
160.1248 133119.6 4
161.0958 96359.7 2
161.1326 385791.3 11
163.0752 109621.1 3
163.1115 321532.8 9
165.0911 444690.6 13
167.0854 519605.8 15
168.0935 421956.7 12
169.1011 10150137.1 308
170.1088 370207 11
171.1168 10162971.8 308
173.1325 27890745.1 846
177.0908 220262.5 6
177.1274 101326.5 3
179.0856 430238.3 13
181.1012 1602951.5 48
182.1086 665719.3 20
183.1169 7423046.5 225
184.1248 594464.4 18
185.0961 146080.1 4
185.1326 2040071.8 61
187.1116 215956.5 6
187.148 115537 3
189.0908 126492.4 3
191.1067 1798964.8 54
192.0934 120773.9 3
193.1012 1367482.8 41
194.1093 342072.6 10
195.1169 1018265.4 30
196.1247 418852.4 12
197.1325 4789945.7 145
198.1405 456819.2 13
199.148 32908713.4 999
201.1637 4850314.2 147
203.1064 119639.9 3
205.1014 150474.8 4
205.1225 160309.1 4
207.1169 2326164.4 70
208.1245 450757 13
209.1326 190610.4 5
210.1399 809888 24
211.1118 1167591.1 35
211.1479 1654526.7 50
213.1637 163619.7 4
215.1796 730542.6 22
219.1171 467989.9 14
220.1248 199604.6 6
221.1324 708684.2 21
223.1482 5107271.1 155
225.1637 17044601.8 517
229.1226 723008.8 21
234.1405 771475.8 23
239.1432 206685.9 6
239.1795 1926787.5 58
243.1745 1659746.7 50
249.1637 2530558.3 76
267.1744 685985.1 20
285.1851 613236.2 18
//
