ACCESSION: MSBNK-Eawag-EQ313603
RECORD_TITLE: Fluvastatin; LC-ESI-QFT; MS2; CE: 45; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 412.1916
MS$FOCUSED_ION: PRECURSOR_M/Z 412.1919
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$SPLASH: splash10-00di-0090000000-f62da51bea650786c812
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 0.52
  67.0542 C5H7+ 1 67.0542 -0.84
  69.0334 C4H5O+ 1 69.0335 -1.9
  71.0127 C3H3O2+ 1 71.0128 -0.36
  71.0491 C4H7O+ 1 71.0491 -0.86
  81.0335 C5H5O+ 1 81.0335 -0.26
  89.0233 C3H5O3+ 1 89.0233 -0.34
  95.0491 C6H7O+ 1 95.0491 -0.64
  97.0284 C5H5O2+ 1 97.0284 -0.27
  122.0398 C7H5FN+ 1 122.0401 -2.41
  123.0439 C7H7O2+ 1 123.0441 -1.1
  141.0545 C7H9O3+ 1 141.0546 -0.71
  168.0807 C12H10N+ 1 168.0808 -0.21
  177.0698 C14H9+ 1 177.0699 -0.32
  196.0682 C14H9F+ 1 196.0683 -0.56
  197.076 C14H10F+ 1 197.0761 -0.38
  204.0808 C15H10N+ 1 204.0808 -0.08
  209.0761 C15H10F+ 1 209.0761 -0.02
  211.0793 C14H10FN+ 1 211.0792 0.34
  212.087 C14H11FN+ 1 212.087 -0.11
  222.0712 C15H9FN+ 1 222.0714 -0.6
  223.0793 C15H10FN+ 1 223.0792 0.63
  224.0869 C15H11FN+ 1 224.087 -0.42
  235.0788 C16H10FN+ 1 235.0792 -1.7
  236.0872 C16H11FN+ 1 236.087 0.83
  238.1026 C16H13FN+ 1 238.1027 -0.23
  239.1055 C16H15O2+ 1 239.1067 -4.92
  248.0868 C17H11FN+ 1 248.087 -0.86
  249.095 C17H12FN+ 1 249.0948 0.49
  250.1029 C17H13FN+ 1 250.1027 1.18
  251.1111 C17H14FN+ 1 251.1105 2.59
  253.1261 C17H16FN+ 1 253.1261 -0.19
  262.1025 C18H13FN+ 1 262.1027 -0.7
  264.1184 C18H15FN+ 1 264.1183 0.21
  266.1339 C18H17FN+ 1 266.134 -0.09
  274.1026 C19H13FN+ 1 274.1027 -0.27
  275.1112 C19H14FN+ 1 275.1105 2.48
  280.149 C19H19FN+ 1 280.1496 -2.16
  288.118 C20H15FN+ 1 288.1183 -1.02
  290.1335 C20H17FN+ 1 290.134 -1.7
  306.1651 C21H21FN+ 1 306.1653 -0.54
  334.1236 C21H17FNO2+ 2 334.1238 -0.49
  351.1265 C21H18FNO3+ 2 351.1265 -0.04
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  55.0179 1180297 4
  67.0542 1642791.9 6
  69.0334 660917.6 2
  71.0127 648797.7 2
  71.0491 807862.4 3
  81.0335 1167989.6 4
  89.0233 659681.1 2
  95.0491 6282383.4 24
  97.0284 2175301.5 8
  122.0398 502971.8 1
  123.0439 8302418.1 31
  141.0545 1191202.2 4
  168.0807 362564.7 1
  177.0698 864889.4 3
  196.0682 3470845 13
  197.076 20342941 77
  204.0808 3116446.5 11
  209.0761 532874.8 2
  211.0793 1911875.4 7
  212.087 4068146.9 15
  222.0712 3949755.8 15
  223.0793 19280568.4 73
  224.0869 261201562.9 999
  235.0788 728092.5 2
  236.0872 1125853.5 4
  238.1026 12489587.9 47
  239.1055 495930.3 1
  248.0868 974306.7 3
  249.095 615609.4 2
  250.1029 1024777.8 3
  251.1111 666366.6 2
  253.1261 1378290.8 5
  262.1025 557466.4 2
  264.1184 4552055 17
  266.1339 35259616.8 134
  274.1026 1939485.1 7
  275.1112 436526.1 1
  280.149 790670.7 3
  288.118 1538242 5
  290.1335 532013.6 2
  306.1651 566647 2
  334.1236 743934.7 2
  351.1265 407872.7 1
//