ACCESSION: MSBNK-Eawag-EQ313906
RECORD_TITLE: Lovastatin; LC-ESI-QFT; MS2; CE: 90; 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 90 (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$SPLASH: splash10-002f-2900000000-ed64daa9de830f1f3cb0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0698 C4H9+ 1 57.0699 -1.87
65.0385 C5H5+ 1 65.0386 -0.56
67.0542 C5H7+ 1 67.0542 -0.55
68.9971 C3HO2+ 1 68.9971 0.35
69.0335 C4H5O+ 1 69.0335 0.13
69.0698 C5H9+ 1 69.0699 -0.82
71.0127 C3H3O2+ 1 71.0128 -0.36
71.0492 C4H7O+ 1 71.0491 0.26
77.0385 C6H5+ 1 77.0386 -1.12
79.0542 C6H7+ 1 79.0542 -0.46
81.0698 C6H9+ 1 81.0699 -0.58
83.0491 C5H7O+ 1 83.0491 -0.26
85.0648 C5H9O+ 1 85.0648 0.34
91.0542 C7H7+ 1 91.0542 -0.73
93.0698 C7H9+ 1 93.0699 -0.82
95.0491 C6H7O+ 1 95.0491 -0.85
95.0854 C7H11+ 1 95.0855 -1.02
97.0649 C6H9O+ 1 97.0648 0.71
103.0542 C8H7+ 1 103.0542 -0.36
105.0447 C6H5N2+ 1 105.0447 -0.33
105.0699 C8H9+ 1 105.0699 -0.25
107.049 C7H7O+ 1 107.0491 -1.51
107.0855 C8H11+ 1 107.0855 -0.25
109.0648 C7H9O+ 1 109.0648 0.26
115.0541 C9H7+ 1 115.0542 -1.1
116.0619 C9H8+ 1 116.0621 -1.31
117.0697 C9H9+ 1 117.0699 -1.08
119.0854 C9H11+ 1 119.0855 -0.64
121.0648 C8H9O+ 1 121.0648 0.07
121.101 C9H13+ 1 121.1012 -1.71
127.054 C10H7+ 1 127.0542 -1.63
128.062 C10H8+ 1 128.0621 -0.72
129.0698 C10H9+ 1 129.0699 -0.59
130.0777 C10H10+ 1 130.0777 -0.32
131.0855 C10H11+ 1 131.0855 -0.36
133.0649 C9H9O+ 1 133.0648 0.52
133.1011 C10H13+ 1 133.1012 -0.73
141.0698 C11H9+ 1 141.0699 -0.54
142.0778 C11H10+ 1 142.0777 0.48
143.0856 C11H11+ 1 143.0855 0.23
144.0934 C11H12+ 1 144.0934 0.13
145.1012 C11H13+ 1 145.1012 -0.05
147.1168 C11H15+ 1 147.1168 -0.18
153.0698 C12H9+ 1 153.0699 -0.7
154.0777 C12H10+ 1 154.0777 -0.01
155.0604 C10H7N2+ 1 155.0604 -0.09
155.0855 C12H11+ 1 155.0855 -0.5
156.0933 C12H12+ 1 156.0934 -0.08
157.1011 C12H13+ 1 157.1012 -0.36
158.109 C12H14+ 1 158.109 0.11
159.1168 C12H15+ 1 159.1168 0.15
165.0697 C13H9+ 1 165.0699 -0.95
166.0776 C13H10+ 1 166.0777 -0.55
167.0855 C13H11+ 1 167.0855 -0.04
168.0933 C13H12+ 1 168.0934 -0.55
169.1011 C13H13+ 1 169.1012 -0.4
170.1088 C13H14+ 1 170.109 -1.07
171.1167 C13H15+ 1 171.1168 -0.8
173.1324 C13H17+ 1 173.1325 -0.39
178.0776 C14H10+ 1 178.0777 -0.57
179.0852 C14H11+ 1 179.0855 -1.94
180.0932 C14H12+ 1 180.0934 -0.9
181.1011 C14H13+ 1 181.1012 -0.37
182.1091 C14H14+ 1 182.109 0.76
183.1168 C14H15+ 1 183.1168 -0.2
184.1246 C14H16+ 1 184.1247 -0.12
185.1323 C14H17+ 1 185.1325 -1.12
191.0857 C15H11+ 1 191.0855 0.7
192.0931 C15H12+ 1 192.0934 -1.1
193.1011 C15H13+ 1 193.1012 -0.55
194.109 C15H14+ 1 194.109 -0.06
195.1169 C15H15+ 1 195.1168 0.43
196.1251 C15H16+ 1 196.1247 2.08
197.1324 C15H17+ 1 197.1325 -0.19
199.1481 C15H19+ 1 199.1481 -0.04
205.1013 C16H13+ 1 205.1012 0.75
206.1092 C16H14+ 1 206.109 0.91
207.1165 C16H15+ 1 207.1168 -1.34
209.1322 C16H17+ 1 209.1325 -1.28
210.1404 C16H18+ 1 210.1403 0.61
219.1169 C17H15+ 1 219.1168 0.15
223.1482 C17H19+ 1 223.1481 0.37
225.1636 C17H21+ 1 225.1638 -0.7
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
57.0698 102648 3
65.0385 1025682.6 37
67.0542 4050101.4 146
68.9971 611934.9 22
69.0335 400609.8 14
69.0698 1166906.3 42
71.0127 599768.3 21
71.0492 570598.8 20
77.0385 1204204.7 43
79.0542 13163908.4 476
81.0698 8276712.9 299
83.0491 2201414.4 79
85.0648 377511.6 13
91.0542 16160708.8 584
93.0698 3649674.8 132
95.0491 4105341.5 148
95.0854 1083229.7 39
97.0649 484341.1 17
103.0542 1334939.6 48
105.0447 1316850 47
105.0699 18607098.9 673
107.049 101324.7 3
107.0855 1658467.4 60
109.0648 903751.6 32
115.0541 4055625.3 146
116.0619 2118703.5 76
117.0697 5746473.6 207
119.0854 7875603.9 285
121.0648 136927.2 4
121.101 169245.9 6
127.054 441127 15
128.062 18755909.5 678
129.0698 12341848.1 446
130.0777 4061623.7 147
131.0855 11620049.6 420
133.0649 130360.4 4
133.1011 1004437.8 36
141.0698 8555024.5 309
142.0778 11315980.6 409
143.0856 27599886.4 999
144.0934 4826884.8 174
145.1012 6455375.2 233
147.1168 157427 5
152.0621 566045.6011 20
153.0698 3284829.2 118
154.0777 3906978.2 141
155.0604 1512735.8 54
155.0855 8996217.3 325
156.0933 5808954.1 210
157.1011 5222924.9 189
158.109 4065348.6 147
159.1168 2451715.1 88
165.0697 1491966.7 54
166.0776 1271124.7 46
167.0855 2871845.3 103
168.0933 3197373 115
169.1011 8033297.5 290
170.1088 832364.3 30
171.1167 2292211.2 82
173.1324 1438675.4 52
178.0776 924926.8 33
179.0852 1123636.8 40
180.0932 438595 15
181.1011 3127740.7 113
182.1091 1111990.3 40
183.1168 2480809.8 89
184.1246 527922.3 19
185.1323 115862.3 4
191.0857 589256.1 21
192.0931 1022715.3 37
193.1011 1319418.8 47
194.109 119020.1 4
195.1169 1529429 55
196.1251 158227.4 5
197.1324 962114.4 34
199.1481 506962.7 18
204.0934 365745.9156 13
205.1013 489305.7 17
206.1092 109272 3
207.1165 211061.1 7
209.1322 100901.7 3
210.1404 451429.3 16
219.1169 598658.1 21
223.1482 146409.8 5
225.1636 442770.3 16
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