ACCESSION: MSBNK-Athens_Univ-AU210203
RECORD_TITLE: Fluvastatin; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 10.824 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$FOCUSED_ION: BASE_PEAK 150.1127
MS$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$SPLASH: splash10-00xr-0090000000-f20feb21d04e040bb861
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.045 C4H8FO3+ 3 123.0452 -1.84
  141.0551 C7H9O3+ 4 141.0546 3.68
  197.0769 C14H10F+ 2 197.0761 4.22
  211.0805 C14H10FN+ 4 211.0792 6.08
  212.0871 C14H11FN+ 4 212.087 0.58
  213.0885 C14H13O2+ 2 213.091 -11.88
  223.0797 C15H10FN+ 4 223.0792 2.15
  224.0878 C15H11FN+ 4 224.087 3.66
  225.0915 C14[13]CH11FN+ 1 225.0909 2.68
  226.0945 C15H14O2+ 2 226.0988 -19.21
  238.1037 C16H13FN+ 4 238.1027 4.35
  239.1068 C16H15O2+ 3 239.1067 0.78
  253.1256 C17H16FN+ 4 253.1261 -1.93
  254.1333 C17H17FN+ 4 254.134 -2.73
  264.1201 C18H15FN+ 4 264.1183 6.97
  265.1226 C18H17O2+ 3 265.1223 1.26
  266.1352 C18H17FN+ 4 266.134 4.82
  267.1395 C17[13]CH17FN+ 1 267.1379 5.97
  268.1441 C18H20O2+ 3 268.1458 -6.23
  274.1075 C15H16NO4+ 2 274.1074 0.26
  280.152 C19H19FN+ 4 280.1496 8.43
  281.1559 C16H22FO3+ 4 281.1547 4.06
  290.1343 C20H17FN+ 4 290.134 1.27
  306.1692 C17H24NO4+ 3 306.17 -2.49
  352.1371 C21H19FNO3+ 2 352.1343 7.87
  369.1378 C21H20FNO4+ 2 369.1371 1.82
  376.172 C24H23FNO2+ 2 376.1707 3.39
  394.1858 C24H25FNO3+ 1 394.1813 11.4
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  123.045 816 25
  141.0551 560 17
  197.0769 812 25
  211.0805 324 10
  212.0871 840 26
  213.0885 380 11
  223.0797 1620 51
  224.0878 31660 999
  225.0915 5944 187
  226.0945 516 16
  238.1037 1536 48
  239.1068 308 9
  253.1256 340 10
  254.1333 624 19
  264.1201 680 21
  265.1226 352 11
  266.1352 23384 737
  267.1395 4956 156
  268.1441 504 15
  274.1075 304 9
  280.152 1348 42
  281.1559 596 18
  290.1343 420 13
  306.1692 756 23
  352.1371 328 10
  369.1378 656 20
  376.172 548 17
  394.1858 488 15
//