ACCESSION: MSBNK-Eawag-EQ313905
RECORD_TITLE: Lovastatin; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 15.3 min
AC$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$SPLASH: splash10-0536-2900000000-12e639483c7d1a83da05
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.07 C4H9+ 1 57.0699 2.34
65.0386 C5H5+ 1 65.0386 -0.41
67.0542 C5H7+ 1 67.0542 -0.84
68.9971 C3HO2+ 1 68.9971 -0.23
69.0334 C4H5O+ 1 69.0335 -1.47
69.0698 C5H9+ 1 69.0699 -0.68
71.0127 C3H3O2+ 1 71.0128 -0.36
71.0491 C4H7O+ 1 71.0491 -0.58
77.0385 C6H5+ 1 77.0386 -0.99
79.0542 C6H7+ 1 79.0542 -0.34
81.0698 C6H9+ 1 81.0699 -0.58
83.0491 C5H7O+ 1 83.0491 -0.5
85.0648 C5H9O+ 1 85.0648 -0.13
89.0232 C3H5O3+ 1 89.0233 -1.24
91.0542 C7H7+ 1 91.0542 -0.84
93.0698 C7H9+ 1 93.0699 -0.61
95.0491 C6H7O+ 1 95.0491 -0.22
95.0855 C7H11+ 1 95.0855 -0.39
97.0648 C6H9O+ 1 97.0648 -0.32
103.054 C8H7+ 1 103.0542 -2.01
105.0448 C6H5N2+ 1 105.0447 0.62
105.0699 C8H9+ 1 105.0699 -0.25
107.0855 C8H11+ 1 107.0855 0.03
109.0648 C7H9O+ 1 109.0648 0.45
109.1012 C8H13+ 1 109.1012 -0.25
115.054 C9H7+ 1 115.0542 -1.88
116.0619 C9H8+ 1 116.0621 -0.88
117.0698 C9H9+ 1 117.0699 -1
119.0854 C9H11+ 1 119.0855 -0.73
121.0647 C8H9O+ 1 121.0648 -0.42
121.1011 C9H13+ 1 121.1012 -0.8
127.0544 C10H7+ 1 127.0542 1.21
128.0619 C10H8+ 1 128.0621 -0.87
129.0698 C10H9+ 1 129.0699 -0.52
130.0777 C10H10+ 1 130.0777 -0.01
131.0855 C10H11+ 1 131.0855 -0.43
133.1011 C10H13+ 1 133.1012 -0.43
135.0803 C9H11O+ 1 135.0804 -0.9
135.1166 C10H15+ 1 135.1168 -1.98
141.0698 C11H9+ 1 141.0699 -0.83
142.0778 C11H10+ 1 142.0777 0.69
143.0856 C11H11+ 1 143.0855 0.3
144.0933 C11H12+ 1 144.0934 -0.01
145.1011 C11H13+ 1 145.1012 -0.18
147.0804 C10H11O+ 1 147.0804 -0.01
147.1165 C11H15+ 1 147.1168 -1.88
149.0963 C10H13O+ 1 149.0961 1.13
153.0699 C12H9+ 1 153.0699 0.22
154.0776 C12H10+ 1 154.0777 -0.53
155.0604 C10H7N2+ 1 155.0604 0.23
155.0854 C12H11+ 1 155.0855 -0.56
156.0934 C12H12+ 1 156.0934 0.12
157.1011 C12H13+ 1 157.1012 -0.23
158.109 C12H14+ 1 158.109 -0.01
159.1168 C12H15+ 1 159.1168 -0.11
165.07 C13H9+ 1 165.0699 0.93
166.0776 C13H10+ 1 166.0777 -0.43
167.0855 C13H11+ 1 167.0855 -0.22
168.0933 C13H12+ 1 168.0934 -0.31
169.1011 C13H13+ 1 169.1012 -0.45
170.1086 C13H14+ 1 170.109 -2.13
171.1167 C13H15+ 1 171.1168 -0.68
173.1324 C13H17+ 1 173.1325 -0.39
178.0774 C14H10+ 1 178.0777 -1.41
179.0855 C14H11+ 1 179.0855 0.07
180.0933 C14H12+ 1 180.0934 -0.18
181.1012 C14H13+ 1 181.1012 0.07
182.1091 C14H14+ 1 182.109 0.65
183.1169 C14H15+ 1 183.1168 0.18
184.1248 C14H16+ 1 184.1247 0.86
185.1327 C14H17+ 1 185.1325 1.2
191.0856 C15H11+ 1 191.0855 0.23
192.0933 C15H12+ 1 192.0934 -0.01
193.1013 C15H13+ 1 193.1012 0.69
194.109 C15H14+ 1 194.109 -0.11
195.1168 C15H15+ 1 195.1168 0.12
196.1246 C15H16+ 1 196.1247 -0.06
197.1323 C15H17+ 1 197.1325 -0.69
198.1405 C15H18+ 1 198.1403 1.2
199.1481 C15H19+ 1 199.1481 -0.39
201.1641 C15H21+ 1 201.1638 1.36
205.1013 C16H13+ 1 205.1012 0.7
206.1094 C16H14+ 1 206.109 1.88
207.1168 C16H15+ 1 207.1168 0.06
208.1248 C16H16+ 1 208.1247 0.81
210.1403 C16H18+ 1 210.1403 -0.1
211.1117 C15H15O+ 1 211.1117 -0.1
211.1481 C16H19+ 1 211.1481 0.06
219.1171 C17H15+ 1 219.1168 1.29
223.1481 C17H19+ 1 223.1481 0.01
225.1637 C17H21+ 1 225.1638 -0.16
234.1402 C18H18+ 1 234.1403 -0.31
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
57.07 173304.3 5
65.0386 524214.6 17
67.0542 3137870 102
68.9971 363588.9 11
69.0334 148320.3 4
69.0698 1734943.6 56
71.0127 982350.3 32
71.0491 492917.6 16
77.0385 478466.7 15
79.0542 9483576.1 308
81.0698 9137547.5 297
83.0491 2707197.7 88
85.0648 650014.1 21
89.0232 158150.1 5
91.0542 7503785.1 244
93.0698 4583082.2 149
95.0491 1777152.4 57
95.0855 1627441.8 53
97.0648 1080591.4 35
103.054 206261.6 6
105.0448 814931.5 26
105.0699 13010768.4 423
107.0855 3813880.5 124
109.0648 624703.3 20
109.1012 395511.7 12
115.054 1590388.3 51
116.0619 674488.8 21
117.0698 4549801.3 148
119.0854 6930191.2 225
121.0647 372047.4 12
121.1011 911315.6 29
127.0544 103257.7 3
128.0619 7018345.4 228
129.0698 6295514 205
130.0777 2170259.4 70
131.0855 13040890.3 424
133.1011 1640131.7 53
135.0803 165254 5
135.1166 152152.8 4
141.0698 3426479.2 111
142.0778 7633679.5 248
143.0856 30667492.5 999
144.0933 4398390.4 143
145.1011 10313271.6 335
147.0804 196421.2 6
147.1165 426833.3 13
149.0963 182730.2 5
153.0699 908843.5 29
154.0776 2229336.8 72
155.0604 523054.4 17
155.0854 7667016 249
156.0934 5156664.3 167
157.1011 7926119.6 258
158.109 6457199.2 210
159.1168 5681557.5 185
165.07 729826.3 23
166.0776 365650.6 11
167.0855 1515987 49
168.0933 2530094.9 82
169.1011 9796556.1 319
170.1086 751318.8 24
171.1167 4643217.4 151
173.1324 5830454.5 189
178.0774 371096 12
179.0855 1110053.6 36
180.0933 354889 11
181.1012 2187399.2 71
182.1091 1155398.4 37
183.1169 4890149.2 159
184.1248 384682.8 12
185.1327 217712.7 7
191.0856 179377.1 5
192.0933 943558.5 30
193.1013 1193061.6 38
194.109 206176.9 6
195.1168 1591384.8 51
196.1246 1077711.5 35
197.1323 1914144.1 62
198.1405 148918.2 4
199.1481 3305644.4 107
201.1641 145225.9 4
205.1013 438206.5 14
206.1094 134542.4 4
207.1168 903670.5 29
208.1248 442096.6 14
210.1403 832863.1 27
211.1117 183196.1 5
211.1481 473475.6 15
219.1171 492913.5 16
223.1481 1035614.3 33
225.1637 2060913.7 67
234.1402 173644.7 5
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