ACCESSION: MSBNK-Eawag-EQ313654
RECORD_TITLE: Fluvastatin; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-03di-2090000000-f84093216da61f0914d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 1 57.0346 -0.32
  59.0139 C2H3O2- 1 59.0139 0.12
  65.0398 C5H5- 1 65.0397 1.33
  82.0423 C5H6O- 1 82.0424 -0.77
  83.0503 C5H7O- 1 83.0502 0.74
  85.0296 C4H5O2- 1 85.0295 0.55
  87.0088 C3H3O3- 1 87.0088 0.37
  91.0552 C7H7- 1 91.0553 -0.92
  109.0659 C7H9O- 1 109.0659 -0.08
  116.0504 C8H6N- 1 116.0506 -1.14
  208.0564 C14H7FN- 1 208.0568 -1.83
  210.0724 C14H9FN- 1 210.0725 -0.05
  221.0644 C15H8FN- 1 221.0646 -1.07
  222.0725 C15H9FN- 1 222.0725 0.13
  223.0805 C15H10FN- 1 223.0803 1.14
  224.0882 C15H11FN- 1 224.0881 0.35
  234.0723 C16H9FN- 1 234.0725 -0.47
  236.0881 C16H11FN- 1 236.0881 0
  238.1037 C16H13FN- 1 238.1038 -0.38
  247.0801 C17H10FN- 1 247.0803 -0.87
  248.0883 C17H11FN- 1 248.0881 0.68
  250.1039 C17H13FN- 1 250.1038 0.75
  255.0699 C15H10FNO2- 2 255.0701 -0.84
  256.1132 C19H14N- 2 256.1132 0.11
  260.0878 C18H11FN- 1 260.0881 -1.12
  261.0951 C18H12FN- 1 261.0959 -3.32
  262.1039 C18H13FN- 1 262.1038 0.49
  263.0753 C17H10FNO- 2 263.0752 0.53
  264.0831 C17H11FNO- 2 264.083 0.32
  274.1045 C19H13FN- 1 274.1038 2.66
  276.0829 C18H11FNO- 2 276.083 -0.6
  276.1194 C19H15FN- 1 276.1194 -0.11
  278.1352 C19H17FN- 1 278.1351 0.53
  280.1143 C18H15FNO- 2 280.1143 0.01
  284.1092 C17H15FNO2- 2 284.1092 0
  286.1044 C20H13FN- 1 286.1038 2.23
  286.1237 C20H16NO- 2 286.1237 -0.1
  288.119 C20H15FN- 1 288.1194 -1.25
  290.0988 C19H13FNO- 2 290.0987 0.46
  306.1301 C20H17FNO- 2 306.13 0.5
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  57.0346 63714.3 1
  59.0139 11688553 275
  65.0398 43851.5 1
  82.0423 45013.2 1
  83.0503 495829.8 11
  85.0296 4468868 105
  87.0088 2349668.5 55
  91.0552 46510.7 1
  109.0659 56746 1
  116.0504 49544.6 1
  208.0564 54670.1 1
  210.0724 42338723.4 999
  221.0644 182824.2 4
  222.0725 1936072.9 45
  223.0805 522360.9 12
  224.0882 1556117 36
  234.0723 879730.9 20
  236.0881 7212970.8 170
  238.1037 563684 13
  247.0801 58069.5 1
  248.0883 328824.4 7
  250.1039 142033.8 3
  255.0699 70930 1
  256.1132 190649.8 4
  260.0878 248733.2 5
  261.0951 63182 1
  262.1039 221819.2 5
  263.0753 526839.8 12
  264.0831 7305425 172
  274.1045 55981.3 1
  276.0829 297894.7 7
  276.1194 156624.9 3
  278.1352 375334.1 8
  280.1143 735331.3 17
  284.1092 46199.4 1
  286.1044 84265.5 1
  286.1237 190909.5 4
  288.119 78907.6 1
  290.0988 56242.1 1
  306.1301 764837.5 18
//