ACCESSION: MSBNK-Eawag-EQ313901
RECORD_TITLE: Lovastatin; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 15.3 min
AC$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$SPLASH: splash10-000e-0590000000-2206c97b74e146b3218d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0542 C6H7+ 1 79.0542 0.04
81.0698 C6H9+ 1 81.0699 -0.7
83.0492 C5H7O+ 1 83.0491 0.35
85.0648 C5H9O+ 1 85.0648 -0.13
89.0232 C3H5O3+ 1 89.0233 -1.24
93.0699 C7H9+ 1 93.0699 0.25
95.0854 C7H11+ 1 95.0855 -1.33
97.0647 C6H9O+ 1 97.0648 -1.25
99.0804 C6H11O+ 1 99.0804 0.09
105.0698 C8H9+ 1 105.0699 -0.44
107.0491 C7H7O+ 1 107.0491 -0.2
107.0856 C8H11+ 1 107.0855 0.31
111.0804 C7H11O+ 1 111.0804 -0.28
119.0854 C9H11+ 1 119.0855 -0.98
121.1011 C9H13+ 1 121.1012 -0.55
125.0596 C7H9O2+ 1 125.0597 -0.61
127.0753 C7H11O2+ 1 127.0754 -0.28
128.0616 C10H8+ 1 128.0621 -3.61
131.0856 C10H11+ 1 131.0855 0.18
133.101 C10H13+ 1 133.1012 -1.25
135.1166 C10H15+ 1 135.1168 -1.68
143.0703 C7H11O3+ 1 143.0703 0.48
143.0855 C11H11+ 1 143.0855 0.09
145.1012 C11H13+ 1 145.1012 0.37
147.1167 C11H15+ 1 147.1168 -0.86
151.0753 C9H11O2+ 1 151.0754 -0.11
157.1012 C12H13+ 1 157.1012 0.27
159.1168 C12H15+ 1 159.1168 -0.04
161.1323 C12H17+ 1 161.1325 -0.91
165.0909 C10H13O2+ 1 165.091 -0.64
169.1011 C13H13+ 1 169.1012 -0.28
171.1168 C13H15+ 1 171.1168 -0.16
173.1324 C13H17+ 1 173.1325 -0.21
179.0849 C14H11+ 1 179.0855 -3.44
181.1009 C14H13+ 1 181.1012 -1.8
183.1169 C14H15+ 1 183.1168 0.18
185.1326 C14H17+ 1 185.1325 0.77
187.1118 C13H15O+ 1 187.1117 0.47
189.0909 C12H13O2+ 1 189.091 -0.61
191.1066 C12H15O2+ 1 191.1067 -0.45
193.1013 C15H13+ 1 193.1012 0.53
193.1223 C12H17O2+ 1 193.1223 0.02
197.1322 C15H17+ 1 197.1325 -1.56
199.1481 C15H19+ 1 199.1481 -0.29
201.1637 C15H21+ 1 201.1638 -0.53
203.1065 C13H15O2+ 1 203.1067 -0.97
205.1223 C13H17O2+ 1 205.1223 -0.13
207.1175 C16H15+ 1 207.1168 3.35
209.1173 C12H17O3+ 1 209.1172 0.62
211.1116 C15H15O+ 1 211.1117 -0.67
211.1478 C16H19+ 1 211.1481 -1.64
213.164 C16H21+ 1 213.1638 0.95
215.1793 C16H23+ 1 215.1794 -0.59
223.1482 C17H19+ 1 223.1481 0.42
225.1637 C17H21+ 1 225.1638 -0.39
229.1223 C15H17O2+ 1 229.1223 -0.07
239.1794 C18H23+ 1 239.1794 -0.24
243.1744 C17H23O+ 1 243.1743 0.4
249.1639 C19H21+ 1 249.1638 0.45
257.1539 C17H21O2+ 1 257.1536 1.26
267.1744 C19H23O+ 1 267.1743 0.22
285.185 C19H25O2+ 1 285.1849 0.19
303.1955 C19H27O3+ 1 303.1955 0
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
79.0542 2157067.2 39
81.0698 1385532.9 25
83.0492 1260146 23
85.0648 140285.2 2
89.0232 168383.9 3
93.0699 139585.3 2
95.0854 229063.4 4
97.0647 792744.5 14
99.0804 164125 3
105.0698 418045.5 7
107.0491 1623345.9 29
107.0856 2059535.9 38
111.0804 224716.6 4
119.0854 392607.8 7
121.1011 221286.5 4
125.0596 2850147.1 52
127.0753 413939.9 7
128.0616 90898.3 1
131.0856 1340728.6 24
133.101 407259 7
135.1166 163392.7 3
143.0703 6471306.3 119
143.0855 803785.5 14
145.1012 2058568.9 38
147.1167 184035 3
151.0753 106005.4 1
157.1012 1525668.3 28
159.1168 3286512.5 60
161.1323 209605.3 3
165.0909 102520.9 1
169.1011 1269048.5 23
171.1168 1932009.6 35
173.1324 21167548.7 390
179.0849 143096.2 2
181.1009 197180.2 3
183.1169 412983.1 7
185.1326 586494.3 10
187.1118 130200.3 2
189.0909 396706.6 7
191.1066 1553141.8 28
193.1013 91262 1
193.1223 204515.2 3
197.1322 644092.6 11
199.1481 54084527.9 999
201.1637 11079943 204
203.1065 454779.6 8
205.1223 772170.2 14
207.1175 104943.7 1
209.1173 1549722.7 28
211.1116 141270 2
211.1478 171267.8 3
213.164 122662.2 2
215.1793 997442.2 18
223.1482 4065726.4 75
225.1637 25657578.7 473
229.1223 1006075.9 18
239.1794 6453090.5 119
243.1744 35114911.6 648
249.1639 8889453.3 164
257.1539 185802 3
267.1744 22285960.9 411
285.185 53087207.4 980
303.1955 16826711.8 310
321.2058 753862.5324 13
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