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MassBank Record: MSBNK-Athens_Univ-AU112803

Simvastatin; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU112803
RECORD_TITLE: Simvastatin; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.09.22
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1128

CH$NAME: Simvastatin
CH$NAME: [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C25H38O5
CH$EXACT_MASS: 418.2719243
CH$SMILES: CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C
CH$IUPAC: InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
CH$LINK: CAS 79902-63-9
CH$LINK: CHEBI 9150
CH$LINK: KEGG D00434
CH$LINK: PUBCHEM CID:54454
CH$LINK: INCHIKEY RYMZZMVNJRMUDD-HGQWONQESA-N
CH$LINK: CHEMSPIDER 49179
CH$LINK: COMPTOX DTXSID0023581

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 436.305
MS$FOCUSED_ION: PRECURSOR_M/Z 419.2792
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.2

PK$SPLASH: splash10-05i1-0940000000-058f6298af54c05532ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  157.0132 C6H5O5+ 2 157.0131 0.49
  159.1163 C12H15+ 1 159.1168 -3.28
  171.1168 C13H15+ 2 171.1168 -0.07
  173.132 C13H17+ 2 173.1325 -2.62
  185.0786 C9H13O4+ 1 185.0808 -12.25
  199.1484 C15H19+ 2 199.1481 1.58
  225.1645 C17H21+ 2 225.1638 3.34
  226.1682 C17H22+ 1 226.1716 -15.09
  243.1761 C17H23O+ 1 243.1743 7.43
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  157.0132 312 275
  159.1163 392 345
  171.1168 360 317
  173.132 796 702
  185.0786 384 338
  199.1484 1132 999
  225.1645 700 617
  226.1682 396 349
  243.1761 428 377
//

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