ACCESSION: MSBNK-Eawag-EQ313656
RECORD_TITLE: Fluvastatin; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-03di-1090000000-c06231303a3db5397f9b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 1 57.0346 -0.67
  59.0139 C2H3O2- 1 59.0139 0.12
  67.0189 C4H3O- 1 67.0189 0.03
  83.0502 C5H7O- 1 83.0502 0.02
  85.0296 C4H5O2- 1 85.0295 0.67
  87.0088 C3H3O3- 1 87.0088 0.6
  116.0507 C8H6N- 1 116.0506 1.44
  140.0506 C10H6N- 1 140.0506 -0.09
  188.1328 C9H17FN2O- 2 188.133 -1.28
  190.0664 C14H8N- 1 190.0662 0.88
  208.0571 C14H7FN- 1 208.0568 1.29
  210.0725 C14H9FN- 1 210.0725 0.19
  214.0665 C16H8N- 2 214.0662 1.34
  216.0819 C16H10N- 1 216.0819 0.08
  221.0647 C15H8FN- 1 221.0646 0.42
  222.0725 C15H9FN- 1 222.0725 0.4
  224.0882 C15H11FN- 1 224.0881 0.26
  234.0725 C16H9FN- 1 234.0725 0
  236.0881 C16H11FN- 1 236.0881 -0.05
  247.0807 C17H10FN- 1 247.0803 1.59
  260.0878 C18H11FN- 1 260.0881 -1
  262.1038 C18H13FN- 1 262.1038 0.15
  264.0832 C17H11FNO- 1 264.083 0.7
  267.1556 C19H20F- 1 267.1555 0.74
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  57.0346 78260.3 3
  59.0139 7179072.6 336
  67.0189 57557.4 2
  83.0502 231478 10
  85.0296 529759.5 24
  87.0088 381100.7 17
  116.0507 955211 44
  140.0506 209658.8 9
  188.1328 39251.6 1
  190.0664 100099.8 4
  208.0571 355918.1 16
  210.0725 21306099 999
  214.0665 220290.3 10
  216.0819 403267.6 18
  221.0647 870042 40
  222.0725 3303933.1 154
  224.0882 875110.5 41
  234.0725 5627409 263
  236.0881 5660829.2 265
  247.0807 51507.5 2
  260.0878 205421.8 9
  262.1038 43936.1 2
  264.0832 138668.7 6
  267.1556 49885.1 2
//