ACCESSION: MSBNK-HBM4EU-HB003993
RECORD_TITLE: Lovastatin; LC-ESI-ITFT; MS2; CE: 40%; R=7500; [M+H]+
DATE: 2021.10.11
AUTHORS: Laurent Debrauwer, Emilien L. Jamin, Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2021 by Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 148
CH$NAME: Lovastatin
CH$NAME: Monacolin K
CH$NAME: [8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H36O5
CH$EXACT_MASS: 404.2563
CH$SMILES: CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C
CH$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
CH$LINK: CAS
75330-75-5
CH$LINK: PUBCHEM
CID:3962
CH$LINK: INCHIKEY
PCZOHLXUXFIOCF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3825
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 1.9 um 100 x 2.1 mm Thermo Fisher Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 30 min, 0/100 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 25.875 min
AC$CHROMATOGRAPHY: SOLVENT A water with 5% methanol and 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% acetic acid
MS$FOCUSED_ION: BASE_PEAK 405.2638
MS$FOCUSED_ION: PRECURSOR_M/Z 405.2636
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6072459.847656
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.2.0
PK$SPLASH: splash10-006t-0950000000-656fac8e676b20becab7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.9969 C2HO2+ 1 56.9971 -3.63
143.0851 C11H11+ 1 143.0855 -2.86
145.1013 C11H13+ 1 145.1012 0.91
157.1009 C12H13+ 1 157.1012 -1.73
159.1166 C12H15+ 1 159.1168 -1.29
169.1007 C13H13+ 1 169.1012 -2.61
171.117 C13H15+ 1 171.1168 0.73
173.1323 C13H17+ 1 173.1325 -0.77
199.1478 C15H19+ 1 199.1481 -1.49
201.1635 C15H21+ 1 201.1638 -1.61
223.1485 C17H19+ 1 223.1481 1.87
225.1637 C17H21+ 1 225.1638 -0.3
239.1797 C18H23+ 1 239.1794 1.1
243.1741 C17H23O+ 1 243.1743 -0.8
249.1641 C19H21+ 1 249.1638 1.39
267.1731 C19H23O+ 1 267.1743 -4.55
285.1853 C19H25O2+ 1 285.1849 1.43
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
56.9969 2399.7 44
143.0851 3318.8 61
145.1013 5626.3 103
157.1009 6122 113
159.1166 14874.9 274
169.1007 7446.4 137
171.117 8451.1 156
173.1323 34930.9 645
199.1478 54075.4 999
201.1635 10675.5 197
223.1485 5023 92
225.1637 29758.7 549
239.1797 5893.7 108
243.1741 12648.6 233
249.1641 9704.5 179
267.1731 5215.6 96
285.1853 5793.5 107
//
