ACCESSION: MSBNK-Eawag-EQ313902
RECORD_TITLE: Lovastatin; LC-ESI-QFT; MS2; CE: 30; 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 30 (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$SPLASH: splash10-0092-1960000000-6b3a14df210273b89f18
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -1.94
67.0542 C5H7+ 1 67.0542 -1.14
69.0698 C5H9+ 1 69.0699 -1.11
71.0127 C3H3O2+ 1 71.0128 -0.36
71.0491 C4H7O+ 1 71.0491 -0.02
79.0542 C6H7+ 1 79.0542 -0.21
81.0699 C6H9+ 1 81.0699 -0.33
83.0491 C5H7O+ 1 83.0491 -0.02
83.0856 C6H11+ 1 83.0855 0.88
85.0647 C5H9O+ 1 85.0648 -0.72
89.0232 C3H5O3+ 1 89.0233 -1.13
91.0541 C7H7+ 1 91.0542 -1.5
93.0699 C7H9+ 1 93.0699 -0.29
95.0855 C7H11+ 1 95.0855 0.24
97.0648 C6H9O+ 1 97.0648 -0.22
99.0804 C6H11O+ 1 99.0804 0.09
105.0699 C8H9+ 1 105.0699 0.22
107.0492 C7H7O+ 1 107.0491 0.36
107.0855 C8H11+ 1 107.0855 -0.16
109.0649 C7H9O+ 1 109.0648 0.72
109.1012 C8H13+ 1 109.1012 0.49
111.0805 C7H11O+ 1 111.0804 0.8
117.0696 C9H9+ 1 117.0699 -2.19
119.0854 C9H11+ 1 119.0855 -0.98
121.0648 C8H9O+ 1 121.0648 0.24
121.1011 C9H13+ 1 121.1012 -0.72
123.0803 C8H11O+ 1 123.0804 -0.74
125.0597 C7H9O2+ 1 125.0597 -0.37
127.0754 C7H11O2+ 1 127.0754 0.19
128.0618 C10H8+ 1 128.0621 -1.89
129.0697 C10H9+ 1 129.0699 -1.37
131.0855 C10H11+ 1 131.0855 -0.2
133.1011 C10H13+ 1 133.1012 -0.28
135.0803 C9H11O+ 1 135.0804 -0.97
135.1168 C10H15+ 1 135.1168 -0.42
141.0696 C11H9+ 1 141.0699 -2.1
142.0775 C11H10+ 1 142.0777 -1.28
143.0705 C7H11O3+ 1 143.0703 1.39
143.0856 C11H11+ 1 143.0855 0.79
145.1012 C11H13+ 1 145.1012 0.23
147.1169 C11H15+ 1 147.1168 0.43
149.0964 C10H13O+ 1 149.0961 2.07
151.0754 C9H11O2+ 1 151.0754 0.09
155.0854 C12H11+ 1 155.0855 -0.69
157.1012 C12H13+ 1 157.1012 0.27
159.1168 C12H15+ 1 159.1168 -0.04
160.125 C12H16+ 1 160.1247 1.86
161.1325 C12H17+ 1 161.1325 0.02
163.1119 C11H15O+ 1 163.1117 0.73
165.0911 C10H13O2+ 1 165.091 0.75
167.0853 C13H11+ 1 167.0855 -1.18
169.1012 C13H13+ 1 169.1012 -0.1
171.1168 C13H15+ 1 171.1168 -0.27
173.1325 C13H17+ 1 173.1325 -0.04
177.0907 C11H13O2+ 1 177.091 -1.5
177.1273 C12H17O+ 1 177.1274 -0.35
181.1012 C14H13+ 1 181.1012 0.18
183.1168 C14H15+ 1 183.1168 -0.04
185.0958 C13H13O+ 1 185.0961 -1.57
185.1326 C14H17+ 1 185.1325 0.88
187.1115 C13H15O+ 1 187.1117 -1.45
187.1483 C14H19+ 1 187.1481 0.87
189.0911 C12H13O2+ 1 189.091 0.34
191.1067 C12H15O2+ 1 191.1067 0.33
193.1012 C15H13+ 1 193.1012 -0.09
193.1222 C12H17O2+ 1 193.1223 -0.76
195.1166 C15H15+ 1 195.1168 -1.27
197.1325 C15H17+ 1 197.1325 0.32
199.1481 C15H19+ 1 199.1481 -0.24
201.1637 C15H21+ 1 201.1638 -0.53
203.1058 C13H15O2+ 1 203.1067 -4.07
205.1015 C16H13+ 1 205.1012 1.62
205.1222 C13H17O2+ 1 205.1223 -0.66
207.1167 C16H15+ 1 207.1168 -0.37
208.1248 C16H16+ 1 208.1247 0.66
209.117 C12H17O3+ 1 209.1172 -1.2
209.1327 C16H17+ 1 209.1325 0.88
211.1117 C15H15O+ 1 211.1117 -0.39
211.1482 C16H19+ 1 211.1481 0.25
213.1637 C16H21+ 1 213.1638 -0.41
215.1795 C16H23+ 1 215.1794 0.15
220.1251 C17H16+ 1 220.1247 2.22
221.1327 C17H17+ 1 221.1325 1.19
223.1482 C17H19+ 1 223.1481 0.15
225.1637 C17H21+ 1 225.1638 -0.21
229.1222 C15H17O2+ 1 229.1223 -0.51
234.1403 C18H18+ 1 234.1403 -0.09
239.1435 C17H19O+ 1 239.143 2.04
239.1794 C18H23+ 1 239.1794 -0.03
243.1744 C17H23O+ 1 243.1743 0.4
249.1639 C19H21+ 1 249.1638 0.33
257.1535 C17H21O2+ 1 257.1536 -0.26
267.1744 C19H23O+ 1 267.1743 0.07
285.1851 C19H25O2+ 1 285.1849 0.64
303.1953 C19H27O3+ 1 303.1955 -0.5
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
55.0541 106251.9 2
67.0542 200533.8 4
69.0698 948255.7 21
71.0127 104200.6 2
71.0491 116477.9 2
79.0542 4638972.2 102
81.0699 4797257.2 106
83.0491 1992580.3 44
83.0856 472364.7 10
85.0647 874324.6 19
89.0232 773435.3 17
91.0541 112164.4 2
93.0699 1478934.8 32
95.0855 1278065 28
97.0648 2821099.4 62
99.0804 218659.6 4
105.0699 2876108.1 63
107.0492 1075028.8 23
107.0855 4287188.8 95
109.0649 212470.6 4
109.1012 391277 8
111.0805 170314.9 3
117.0696 110150.6 2
119.0854 1590963.8 35
121.0648 127076 2
121.1011 1570382.7 34
123.0803 191317.6 4
125.0597 1356667.7 30
127.0754 419987 9
128.0618 155612.4 3
129.0697 135094.9 2
131.0855 2838886.6 62
133.1011 1854914.9 41
135.0803 373606.2 8
135.1168 431746.9 9
141.0696 117871.8 2
142.0775 97989.5 2
143.0705 1605311 35
143.0856 4159761.9 92
145.1012 5023621.3 111
147.1169 848002 18
149.0964 196614.8 4
151.0754 717924.7 15
155.0854 980418.5 21
157.1012 4887753.6 108
159.1168 8891325.3 197
160.125 100699.9 2
161.1325 438814.8 9
163.1119 536783.7 11
165.0911 442858.9 9
167.0853 125733.1 2
169.1012 5732344 127
171.1168 8017792.8 177
173.1325 28079352.3 622
177.0907 377353.1 8
177.1273 104888.3 2
181.1012 763007.9 16
183.1168 3171797.8 70
185.0958 135376.8 3
185.1326 2069169.3 45
187.1115 130522.6 2
187.1483 97484.1 2
189.0911 472224.8 10
191.1067 2810880.7 62
193.1012 499281.2 11
193.1222 117158.3 2
195.1166 492269.2 10
197.1325 3080522 68
199.1481 45062952.9 999
201.1637 10965830.4 243
203.1058 149421.6 3
205.1015 133294.7 2
205.1222 1079934.8 23
207.1167 1443926.2 32
208.1248 104195.4 2
209.117 375893.6 8
209.1327 156881.1 3
211.1117 1249620.1 27
211.1482 2547187.2 56
213.1637 403319.1 8
215.1795 1541944.6 34
220.1251 148451.1 3
221.1327 457983.2 10
223.1482 5814861.6 128
225.1637 29419931.3 652
229.1222 1290040 28
234.1403 402682.6 8
239.1435 679325.2 15
239.1794 7561916.5 167
243.1744 15514923.4 343
249.1639 8892737.6 197
257.1535 214783.7 4
267.1744 5966695.5 132
285.1851 7665487.4 169
303.1953 1351721.2 29
//
