ACCESSION: MSBNK-Eawag-EQ313653
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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 410.1777
MS$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$SPLASH: splash10-03di-3090000000-489ae42f8444b78b1ab2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 1 57.0346 -0.15
  59.0139 C2H3O2- 1 59.0139 0.12
  69.0346 C4H5O- 1 69.0346 -0.27
  83.0503 C5H7O- 1 83.0502 0.5
  85.0295 C4H5O2- 1 85.0295 0.44
  87.0088 C3H3O3- 1 87.0088 0.37
  95.0503 C6H7O- 1 95.0502 0.12
  109.066 C7H9O- 1 109.0659 1.39
  210.0724 C14H9FN- 1 210.0725 -0.05
  221.0646 C15H8FN- 1 221.0646 -0.16
  222.0724 C15H9FN- 1 222.0725 -0.23
  223.0803 C15H10FN- 1 223.0803 -0.07
  224.0881 C15H11FN- 1 224.0881 -0.01
  234.0723 C16H9FN- 1 234.0725 -0.73
  236.0881 C16H11FN- 1 236.0881 -0.13
  238.104 C16H13FN- 1 238.1038 0.96
  248.088 C17H11FN- 1 248.0881 -0.25
  250.104 C17H13FN- 1 250.1038 0.87
  252.1187 C17H15FN- 1 252.1194 -2.7
  255.0706 C15H10FNO2- 1 255.0701 2.02
  260.088 C18H11FN- 1 260.0881 -0.43
  261.0964 C18H12FN- 1 261.0959 1.85
  262.1038 C18H13FN- 1 262.1038 0.26
  263.0753 C17H10FNO- 2 263.0752 0.3
  264.0831 C17H11FNO- 2 264.083 0.36
  274.1046 C19H13FN- 1 274.1038 3.21
  276.0827 C18H11FNO- 2 276.083 -1
  276.1193 C19H15FN- 1 276.1194 -0.33
  278.1348 C19H17FN- 1 278.1351 -0.94
  280.1143 C18H15FNO- 2 280.1143 -0.13
  284.1092 C17H15FNO2- 2 284.1092 -0.14
  286.1031 C20H13FN- 1 286.1038 -2.17
  286.1237 C20H16NO- 2 286.1237 -0.1
  288.1193 C20H15FN- 1 288.1194 -0.18
  289.0906 C19H12FNO- 2 289.0908 -0.69
  290.0982 C19H13FNO- 2 290.0987 -1.5
  290.1349 C20H17FN- 1 290.1351 -0.45
  304.1507 C21H19FN- 1 304.1507 0.03
  305.1224 C20H16FNO- 2 305.1221 0.72
  306.1299 C20H17FNO- 2 306.13 -0.35
  330.1657 C23H21FN- 1 330.1664 -1.97
  348.1766 C23H23FNO- 1 348.1769 -0.76
  350.1564 C22H21FNO2- 1 350.1562 0.71
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  57.0346 137444 3
  59.0139 10756061.2 283
  69.0346 48104.1 1
  83.0503 271354.4 7
  85.0295 6267786.5 165
  87.0088 3577519 94
  95.0503 63291.2 1
  109.066 44754.6 1
  210.0724 37933391.6 999
  221.0646 46128.5 1
  222.0724 612636.9 16
  223.0803 399354.6 10
  224.0881 1329183.9 35
  234.0723 483104.7 12
  236.0881 2895248.1 76
  238.104 471450.6 12
  248.088 259937.4 6
  250.104 139740.5 3
  252.1187 41719.2 1
  255.0706 57371.6 1
  260.088 168238.1 4
  261.0964 53460.8 1
  262.1038 174027.3 4
  263.0753 811413.5 21
  264.0831 9446546.9 248
  274.1046 46290 1
  276.0827 256785.7 6
  276.1193 197536.2 5
  278.1348 532009 14
  280.1143 1263347.6 33
  284.1092 44419.3 1
  286.1031 62255.1 1
  286.1237 181213.7 4
  288.1193 135983.5 3
  289.0906 59144.8 1
  290.0982 288960.7 7
  290.1349 201701.9 5
  304.1507 168704.1 4
  305.1224 57938.3 1
  306.1299 3206924.3 84
  330.1657 262075.3 6
  348.1766 584568.7 15
  350.1564 187027.7 4
//