ACCESSION: MSBNK-Athens_Univ-AU210205
RECORD_TITLE: Fluvastatin; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2102

CH$NAME: Fluvastatin
CH$NAME: (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₄H₂₆FNO₄
CH$EXACT_MASS: 411.1845865
CH$SMILES: CC(C)n1c2ccccc2c(c1/C=C/[C@H](C[C@H](CC(=O)O)O)O)c3ccc(cc3)F
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$LINK: CHEBI 38565
CH$LINK: PUBCHEM CID:446155
CH$LINK: INCHIKEY FJLGEFLZQAZZCD-MCBHFWOFSA-N
CH$LINK: CHEMSPIDER 393587
CH$LINK: COMPTOX DTXSID2020636

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.884 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 150.1128
MS$FOCUSED_ION: PRECURSOR_M/Z 412.1919
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-00di-0290000000-970d56178cbe49f0fdbe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  177.0697 C14H9+ 2 177.0699 -1.25
  178.0749 C14H10+ 2 178.0777 -15.97
  196.069 C14H9F+ 2 196.0683 3.65
  197.0762 C14H10F+ 2 197.0761 0.37
  198.0805 C13[13]CH10F+ 1 198.08 2.31
  204.0822 C12H11FNO+ 4 204.0819 1.41
  205.0859 C12H13O3+ 4 205.0859 0.04
  209.0639 C14H8FN+ 4 209.0635 1.65
  211.0803 C14H10FN+ 4 211.0792 5.51
  212.0874 C14H11FN+ 4 212.087 2.08
  222.072 C15H9FN+ 4 222.0714 2.95
  223.0789 C15H10FN+ 4 223.0792 -1.05
  224.088 C15H11FN+ 4 224.087 4.53
  225.0911 C14[13]CH11FN+ 1 225.0909 0.97
  226.0945 C15H14O2+ 2 226.0988 -18.98
  235.0793 C16H10FN+ 4 235.0792 0.61
  236.0867 C16H11FN+ 4 236.087 -1.35
  238.1043 C16H13FN+ 4 238.1027 6.73
  239.1091 C13H16FO3+ 3 239.1078 5.32
  248.0901 C13H14NO4+ 3 248.0917 -6.56
  249.0923 C14H14FO3+ 3 249.0921 0.41
  250.1027 C17H13FN+ 4 250.1027 0.3
  251.1103 C17H14FN+ 4 251.1105 -0.76
  262.1024 C18H13FN+ 4 262.1027 -1.13
  264.0868 C17H11FNO+ 3 264.0819 18.45
  264.1204 C18H15FN+ 4 264.1183 7.91
  266.1353 C18H17FN+ 4 266.134 5.02
  267.1371 C18H19O2+ 3 267.138 -3.18
  274.1036 C19H13FN+ 4 274.1027 3.51
  275.1114 C19H14FN+ 4 275.1105 3.3
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  177.0697 1512 43
  178.0749 304 8
  196.069 4544 130
  197.0762 13608 391
  198.0805 2152 61
  204.0822 2804 80
  205.0859 832 23
  209.0639 432 12
  211.0803 928 26
  212.0874 932 26
  222.072 3196 91
  223.0789 6732 193
  224.088 34716 999
  225.0911 6372 183
  226.0945 960 27
  235.0793 536 15
  236.0867 1040 29
  238.1043 2640 75
  239.1091 472 13
  248.0901 816 23
  249.0923 420 12
  250.1027 536 15
  251.1103 412 11
  262.1024 640 18
  264.0868 412 11
  264.1204 556 15
  266.1353 964 27
  267.1371 344 9
  274.1036 480 13
  275.1114 344 9
//