ACCESSION: MSBNK-Eawag-EQ313904
RECORD_TITLE: Lovastatin; LC-ESI-QFT; MS2; CE: 60; 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 60 (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$SPLASH: splash10-0abd-1900000000-e7dab133ffe03d435831
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 -0.12
65.0385 C5H5+ 1 65.0386 -0.72
67.0542 C5H7+ 1 67.0542 -0.25
68.9971 C3HO2+ 1 68.9971 0.5
69.0335 C4H5O+ 1 69.0335 -0.02
69.0698 C5H9+ 1 69.0699 -0.97
71.0127 C3H3O2+ 1 71.0128 -0.79
71.0491 C4H7O+ 1 71.0491 -0.3
77.0384 C6H5+ 1 77.0386 -1.77
79.0542 C6H7+ 1 79.0542 -0.46
81.0698 C6H9+ 1 81.0699 -0.58
83.0491 C5H7O+ 1 83.0491 -0.38
83.0854 C6H11+ 1 83.0855 -0.92
85.0648 C5H9O+ 1 85.0648 -0.37
89.0233 C3H5O3+ 1 89.0233 -0.45
91.0541 C7H7+ 1 91.0542 -1.17
93.0698 C7H9+ 1 93.0699 -0.82
95.0492 C6H7O+ 1 95.0491 0.72
95.0855 C7H11+ 1 95.0855 -0.49
97.0647 C6H9O+ 1 97.0648 -1.04
103.0541 C8H7+ 1 103.0542 -1.71
105.0699 C8H9+ 1 105.0699 -0.25
107.0855 C8H11+ 1 107.0855 -0.34
109.0647 C7H9O+ 1 109.0648 -1.11
109.1012 C8H13+ 1 109.1012 0.12
115.0539 C9H7+ 1 115.0542 -2.49
116.0617 C9H8+ 1 116.0621 -3.46
117.0698 C9H9+ 1 117.0699 -0.74
119.0855 C9H11+ 1 119.0855 -0.56
121.0646 C8H9O+ 1 121.0648 -1.33
121.1011 C9H13+ 1 121.1012 -1.05
123.0802 C8H11O+ 1 123.0804 -1.96
125.0596 C7H9O2+ 1 125.0597 -0.85
128.0619 C10H8+ 1 128.0621 -1.18
129.0698 C10H9+ 1 129.0699 -0.44
130.0778 C10H10+ 1 130.0777 0.52
131.0855 C10H11+ 1 131.0855 -0.36
133.065 C9H9O+ 1 133.0648 1.72
133.1011 C10H13+ 1 133.1012 -0.35
135.0805 C9H11O+ 1 135.0804 0.21
135.1169 C10H15+ 1 135.1168 0.24
141.0698 C11H9+ 1 141.0699 -0.69
142.0778 C11H10+ 1 142.0777 0.62
143.0856 C11H11+ 1 143.0855 0.3
144.0934 C11H12+ 1 144.0934 0.54
145.1011 C11H13+ 1 145.1012 -0.18
147.0806 C10H11O+ 1 147.0804 1.08
147.1168 C11H15+ 1 147.1168 0.09
149.0961 C10H13O+ 1 149.0961 0.26
151.0752 C9H11O2+ 1 151.0754 -1.3
153.0697 C12H9+ 1 153.0699 -0.96
154.0773 C12H10+ 1 154.0777 -2.41
155.0855 C12H11+ 1 155.0855 -0.3
156.0934 C12H12+ 1 156.0934 0.12
157.1012 C12H13+ 1 157.1012 -0.11
158.109 C12H14+ 1 158.109 -0.08
159.1168 C12H15+ 1 159.1168 -0.29
160.1245 C12H16+ 1 160.1247 -0.95
161.0959 C11H13O+ 1 161.0961 -1.13
161.1325 C12H17+ 1 161.1325 0.33
163.0752 C10H11O2+ 1 163.0754 -1.26
163.1115 C11H15O+ 1 163.1117 -1.24
165.0696 C13H9+ 1 165.0699 -1.49
165.0911 C10H13O2+ 1 165.091 0.45
166.0779 C13H10+ 1 166.0777 1.07
167.0857 C13H11+ 1 167.0855 1.04
168.0933 C13H12+ 1 168.0934 -0.31
169.1011 C13H13+ 1 169.1012 -0.34
170.109 C13H14+ 1 170.109 0.11
171.1167 C13H15+ 1 171.1168 -0.51
173.1324 C13H17+ 1 173.1325 -0.27
177.091 C11H13O2+ 1 177.091 -0.26
178.0778 C14H10+ 1 178.0777 0.55
179.0854 C14H11+ 1 179.0855 -0.65
181.1011 C14H13+ 1 181.1012 -0.48
182.109 C14H14+ 1 182.109 0.1
183.1169 C14H15+ 1 183.1168 0.29
184.1251 C14H16+ 1 184.1247 2.22
185.1325 C14H17+ 1 185.1325 0.34
187.1114 C13H15O+ 1 187.1117 -2.04
187.1482 C14H19+ 1 187.1481 0.66
191.1067 C12H15O2+ 1 191.1067 0.44
192.0935 C15H12+ 1 192.0934 0.67
193.1011 C15H13+ 1 193.1012 -0.4
194.1093 C15H14+ 1 194.109 1.28
195.1169 C15H15+ 1 195.1168 0.17
196.1248 C15H16+ 1 196.1247 0.55
197.1324 C15H17+ 1 197.1325 -0.34
198.1404 C15H18+ 1 198.1403 0.34
199.1481 C15H19+ 1 199.1481 -0.39
201.1637 C15H21+ 1 201.1638 -0.18
205.1012 C16H13+ 1 205.1012 0.06
206.1089 C16H14+ 1 206.109 -0.4
207.117 C16H15+ 1 207.1168 0.59
208.1247 C16H16+ 1 208.1247 0.38
209.1326 C16H17+ 1 209.1325 0.68
210.1401 C16H18+ 1 210.1403 -1.1
211.1117 C15H15O+ 1 211.1117 -0.15
211.148 C16H19+ 1 211.1481 -0.74
215.1797 C16H23+ 1 215.1794 1.18
219.1167 C17H15+ 1 219.1168 -0.4
220.1244 C17H16+ 1 220.1247 -1.01
221.1321 C17H17+ 1 221.1325 -1.66
223.1481 C17H19+ 1 223.1481 -0.35
225.1636 C17H21+ 1 225.1638 -0.61
229.1225 C15H17O2+ 1 229.1223 0.67
234.1406 C18H18+ 1 234.1403 1.23
239.1428 C17H19O+ 1 239.143 -1.05
239.1796 C18H23+ 1 239.1794 0.72
243.1746 C17H23O+ 1 243.1743 1.14
249.1638 C19H21+ 1 249.1638 0.17
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
57.0699 267311.5 8
65.0385 389591.8 12
67.0542 2650020.7 82
68.9971 536188.4 16
69.0335 217591.9 6
69.0698 1865460.6 58
71.0127 1066091.8 33
71.0491 367286.9 11
77.0384 365816.7 11
79.0542 10968129.4 341
81.0698 10636702 330
83.0491 3669131.9 114
83.0854 217085.7 6
85.0648 1334204.7 41
89.0233 369144.9 11
91.0541 3314326.8 103
93.0698 5247224.7 163
95.0492 850126 26
95.0855 2497419.5 77
97.0647 2506260.6 77
103.0541 355949.3 11
105.0699 11837745.6 368
107.0855 7079898.6 220
109.0647 772297.4 24
109.1012 487468.6 15
115.0539 667607.7 20
116.0617 126853.6 3
117.0698 2882232.8 89
119.0855 6723344 209
121.0646 372275.6 11
121.1011 2596093.3 80
123.0802 109152.4 3
125.0596 448339.3 13
128.0619 2273910.4 70
129.0698 3132252.6 97
130.0778 881857.3 27
131.0855 15060834.6 468
133.065 322801.6 10
133.1011 2023429.4 62
135.0805 370377.7 11
135.1169 368709.7 11
141.0698 1835781.1 57
142.0778 4086595.9 127
143.0856 32127625.9 999
144.0934 2560387.6 79
145.1011 15968721.9 496
147.0806 386863.6 12
147.1168 1031905.4 32
149.0961 411636.7 12
151.0752 225034.7 6
153.0697 482308 14
154.0773 670119.8 20
155.0855 7487282.6 232
156.0934 4443506.4 138
157.1012 12498927.6 388
158.109 6280686.3 195
159.1168 13915016.4 432
160.1245 380166.7 11
161.0959 141057.5 4
161.1325 127308.9 3
163.0752 152581.2 4
163.1115 388912.9 12
165.0696 210609.1 6
165.0911 105446.3 3
166.0779 210691.5 6
167.0857 768286.7 23
168.0933 1293005.7 40
169.1011 13014855.5 404
170.109 581109.4 18
171.1167 11043796.5 343
173.1324 19972025 621
177.091 109706 3
178.0778 173446.3 5
179.0854 500121.7 15
181.1011 2635102 81
182.109 863952.5 26
183.1169 9716458.4 302
184.1251 770598.1 23
185.1325 1425700.7 44
187.1114 462992.1 14
187.1482 153841.8 4
191.1067 642956.7 19
192.0935 944022.5 29
193.1011 1826272.2 56
194.1093 482473.1 15
195.1169 1603955.2 49
196.1248 1104615.3 34
197.1324 5165039.2 160
198.1404 204905.4 6
199.1481 20670873.9 642
201.1637 2258428.7 70
205.1012 670856.5 20
206.1089 170864.9 5
207.117 2324841.1 72
208.1247 575758.6 17
209.1326 230034.8 7
210.1401 1206975.6 37
211.1117 797560.3 24
211.148 1538373.3 47
215.1797 124890 3
219.1167 619336.1 19
220.1244 185254.6 5
221.1321 642953.8 19
223.1481 2604540.1 80
225.1636 10730648.7 333
229.1225 107541.2 3
234.1406 815145 25
239.1428 252831.7 7
239.1796 742940.6 23
243.1746 425877.9 13
249.1638 756687.4 23
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