ACCESSION: MSBNK-HBM4EU-HB003994
RECORD_TITLE: Lovastatin; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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: splash10-0092-0920000000-2e189dd648f838d69ba9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
131.0852 C10H11+ 1 131.0855 -2.66
143.0859 C11H11+ 1 143.0855 2.79
145.1015 C11H13+ 1 145.1012 2.07
157.1007 C12H13+ 1 157.1012 -2.89
159.117 C12H15+ 1 159.1168 0.82
169.101 C13H13+ 1 169.1012 -0.99
171.1167 C13H15+ 1 171.1168 -0.52
173.1325 C13H17+ 1 173.1325 -0.07
183.1168 C14H15+ 1 183.1168 -0.14
199.148 C15H19+ 1 199.1481 -0.64
201.1636 C15H21+ 1 201.1638 -0.85
223.1483 C17H19+ 1 223.1481 0.78
225.1634 C17H21+ 1 225.1638 -1.59
243.1735 C17H23O+ 1 243.1743 -3.49
249.1645 C19H21+ 1 249.1638 3.05
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
131.0852 3573.4 89
143.0859 6147.7 153
145.1015 5153.7 128
157.1007 6531.7 163
159.117 12643.4 315
169.101 7688.1 191
171.1167 8624.6 215
173.1325 28444.3 709
183.1168 5338.6 133
199.148 40023.8 999
201.1636 5647.1 140
223.1483 4011.3 100
225.1634 21275.8 531
243.1735 2680.4 66
249.1645 2264.8 56
//
