ACCESSION: MSBNK-HBM4EU-HB003992
RECORD_TITLE: Lovastatin; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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: splash10-009b-0690000000-05e57084be200b343a10
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
145.101 C11H13+ 1 145.1012 -1.5
157.1011 C12H13+ 1 157.1012 -0.17
159.1166 C12H15+ 1 159.1168 -1.29
169.1015 C13H13+ 1 169.1012 2.08
171.1162 C13H15+ 1 171.1168 -3.37
173.1322 C13H17+ 1 173.1325 -1.56
199.1478 C15H19+ 1 199.1481 -1.79
201.1636 C15H21+ 1 201.1638 -0.7
223.1486 C17H19+ 1 223.1481 2.01
225.1634 C17H21+ 1 225.1638 -1.59
239.1795 C18H23+ 1 239.1794 0.4
243.1741 C17H23O+ 1 243.1743 -1.05
249.1632 C19H21+ 1 249.1638 -2.34
267.1745 C19H23O+ 1 267.1743 0.71
285.1844 C19H25O2+ 1 285.1849 -1.78
303.1966 C19H27O3+ 1 303.1955 3.68
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
145.101 3355.7 71
157.1011 2266.3 47
159.1166 6493.2 137
169.1015 2401.9 50
171.1162 3751 79
173.1322 29039.7 614
199.1478 47195 999
201.1636 9555.5 202
223.1486 5046.8 106
225.1634 31084.7 657
239.1795 6718.7 142
243.1741 24306.6 514
249.1632 8916.1 188
267.1745 13113.8 277
285.1844 24277.9 513
303.1966 5167.2 109
//
