ACCESSION: MSBNK-Athens_Univ-AU210204
RECORD_TITLE: Fluvastatin; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 10.906 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$FOCUSED_ION: BASE_PEAK 412.1939
MS$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$SPLASH: splash10-00di-0190000000-df9cd2cb219538446a3b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0438 C7H7O2+ 2 123.0441 -1.77
  135.1178 C7H16FO+ 2 135.118 -0.94
  177.0706 C11H10FO+ 2 177.071 -2.44
  196.0686 C14H9F+ 2 196.0683 1.69
  197.0761 C14H10F+ 2 197.0761 -0.02
  198.0817 C14H11F+ 1 198.0839 -11.37
  204.0825 C12H11FNO+ 4 204.0819 2.83
  211.0793 C14H10FN+ 4 211.0792 0.76
  212.088 C14H11FN+ 4 212.087 4.91
  222.0741 C11H12NO4+ 3 222.0761 -8.74
  223.0797 C15H10FN+ 4 223.0792 2.24
  224.0881 C15H11FN+ 4 224.087 4.95
  225.0912 C15H13O2+ 3 225.091 0.97
  226.0951 C14[13]CH13O2+ 1 226.0949 0.78
  236.0878 C16H11FN+ 4 236.087 3.36
  238.1037 C16H13FN+ 4 238.1027 4.25
  239.1107 C16H14FN+ 4 239.1105 0.8
  248.0921 C13H14NO4+ 2 248.0917 1.34
  264.1196 C18H15FN+ 4 264.1183 4.83
  265.1232 C15H18FO3+ 3 265.1234 -0.94
  266.1355 C18H17FN+ 4 266.134 5.92
  267.1378 C17[13]CH17FN+ 1 267.1379 -0.3
  274.1053 C15H16NO4+ 4 274.1074 -7.64
  280.1527 C15H22NO4+ 4 280.1543 -5.9
  288.1225 C16H18NO4+ 3 288.123 -1.71
  290.1351 C20H17FN+ 4 290.134 4.05
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  123.0438 400 8
  135.1178 336 6
  177.0706 536 10
  196.0686 1264 25
  197.0761 6352 129
  198.0817 732 14
  204.0825 852 17
  211.0793 768 15
  212.088 1124 22
  222.0741 1004 20
  223.0797 4276 87
  224.0881 48960 999
  225.0912 11000 224
  226.0951 576 11
  236.0878 540 11
  238.1037 3408 69
  239.1107 660 13
  248.0921 352 7
  264.1196 1104 22
  265.1232 364 7
  266.1355 6496 132
  267.1378 1456 29
  274.1053 436 8
  280.1527 508 10
  288.1225 352 7
  290.1351 320 6
//