ACCESSION: MSBNK-HBM4EU-HB003990
RECORD_TITLE: Lovastatin; LC-ESI-ITFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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: splash10-000j-0491000000-b4c111eb7e1023756d50
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.9969 C2HO2+ 1 56.9971 -3.16
73.2165 CH29O2+ 1 73.2162 4.05
143.0708 C7H11O3+ 1 143.0703 3.74
173.1322 C13H17+ 1 173.1325 -1.48
199.1479 C15H19+ 1 199.1481 -1.18
201.1631 C15H21+ 1 201.1638 -3.2
225.1637 C17H21+ 1 225.1638 -0.3
239.1799 C18H23+ 1 239.1794 2.18
243.174 C17H23O+ 1 243.1743 -1.24
249.1646 C19H21+ 1 249.1638 3.23
267.174 C19H23O+ 1 267.1743 -1.12
285.1847 C19H25O2+ 1 285.1849 -0.6
303.1955 C19H27O3+ 1 303.1955 0.05
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
56.9969 2199 46
73.2165 2238.7 47
143.0708 3058.9 65
173.1322 11091.1 235
199.1479 35570.7 756
201.1631 3781.4 80
225.1637 15095.4 320
239.1799 2503.7 53
243.174 21997.6 467
249.1646 2866.9 60
267.174 12793.5 272
285.1847 46987.9 999
303.1955 12688.8 269
//
