ACCESSION: MSBNK-HBM4EU-HB003995
RECORD_TITLE: Lovastatin; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-05gj-0910000000-d3bbf8da4b95cc17e8d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
131.085 C10H11+ 1 131.0855 -3.71
143.0854 C11H11+ 1 143.0855 -1.04
145.1009 C11H13+ 1 145.1012 -1.82
157.101 C12H13+ 1 157.1012 -1.34
159.1167 C12H15+ 1 159.1168 -0.81
169.1008 C13H13+ 1 169.1012 -2.07
171.1167 C13H15+ 1 171.1168 -0.79
173.1321 C13H17+ 1 173.1325 -2.01
183.1171 C14H15+ 1 183.1168 1.44
199.1478 C15H19+ 1 199.1481 -1.87
201.1641 C15H21+ 1 201.1638 1.65
223.1489 C17H19+ 1 223.1481 3.38
225.1629 C17H21+ 1 225.1638 -3.76
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
131.085 6373 322
143.0854 11337.7 573
145.1009 5353 271
157.101 6811.9 344
159.1167 10035.1 508
169.1008 8028.4 406
171.1167 7063.8 357
173.1321 17114.5 866
183.1171 5776.7 292
199.1478 19732.3 999
201.1641 2404.4 121
223.1489 2491.8 126
225.1629 10130 512
//
