ACCESSION: MSBNK-Eawag-EQ313651
RECORD_TITLE: Fluvastatin; LC-ESI-QFT; MS2; CE: 15; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3136

CH$NAME: Fluvastatin
CH$NAME: (3R,5S)-7-[3-(4-fluorophenyl)-1-isopropyl-2-indolyl]-3,5-dihydroxy-6-heptenoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₄H₂₆FNO₄
CH$EXACT_MASS: 411.18459
CH$SMILES: O=C(O)C[C@H](O)C[C@H](O)/C=C/c2c(c1ccccc1n2C(C)C)c3ccc(F)cc3
CH$IUPAC: InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1
CH$LINK: CAS 93957-54-1
CH$LINK: PUBCHEM CID:146801
CH$LINK: INCHIKEY FJLGEFLZQAZZCD-MCBHFWOFSA-N
CH$LINK: CHEMSPIDER 393587
CH$LINK: COMPTOX DTXSID2020636

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 410.1777
MS$FOCUSED_ION: PRECURSOR_M/Z 410.1773
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.9.6

PK$SPLASH: splash10-01ot-3009500000-cb8f5859aed5388d9259
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0138 C2H3O2- 1 59.0139 -0.22
  85.0295 C4H5O2- 1 85.0295 0.32
  87.0088 C3H3O3- 1 87.0088 0.14
  99.0452 C5H7O2- 1 99.0452 0.27
  210.0721 C14H9FN- 1 210.0725 -1.48
  252.1193 C17H15FN- 1 252.1194 -0.2
  264.0826 C17H11FNO- 2 264.083 -1.69
  266.1349 C18H17FN- 1 266.1351 -0.64
  280.1141 C18H15FNO- 2 280.1143 -0.63
  290.0982 C19H13FNO- 2 290.0987 -1.47
  306.13 C20H17FNO- 2 306.13 0.05
  307.1378 C20H18FNO- 2 307.1378 0.09
  308.1456 C20H19FNO- 2 308.1456 -0.18
  322.1611 C21H21FNO- 2 322.1613 -0.52
  330.1671 C23H21FN- 1 330.1664 2.33
  332.1457 C22H19FNO- 1 332.1456 0.19
  348.1767 C23H23FNO- 1 348.1769 -0.56
  350.1561 C22H21FNO2- 1 350.1562 -0.17
  410.1771 C24H25FNO4- 1 410.1773 -0.39
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  59.0138 6200088.8 96
  85.0295 7443849.6 115
  87.0088 13710821.1 212
  99.0452 243614 3
  210.0721 2641758.2 40
  252.1193 378153.4 5
  264.0826 261738.2 4
  266.1349 98119.5 1
  280.1141 160974.7 2
  290.0982 236035.1 3
  306.13 914974.7 14
  307.1378 376939.9 5
  308.1456 160971 2
  322.1611 6499826.8 100
  330.1671 248697.1 3
  332.1457 1947021.2 30
  348.1767 64509595.7 999
  350.1561 907580.3 14
  410.1771 42784129.6 662
//