ACCESSION: MSBNK-Athens_Univ-AU210202
RECORD_TITLE: Fluvastatin; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 10.873 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$SPLASH: splash10-014i-0091100000-b297dbdceaffa1f61c77
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0436 C7H7O2+ 2 123.0441 -3.83
  141.0545 C7H9O3+ 3 141.0546 -0.75
  212.0906 C10H14NO4+ 2 212.0917 -5.53
  223.0807 C15H10FN+ 4 223.0792 7
  224.088 C15H11FN+ 4 224.087 4.4
  225.0917 C14[13]CH11FN+ 1 225.0909 3.32
  238.1044 C16H13FN+ 4 238.1027 7.4
  254.1368 C13H20NO4+ 3 254.1387 -7.6
  255.1407 C17H18FN+ 4 255.1418 -4.4
  264.1198 C18H15FN+ 4 264.1183 5.83
  266.1353 C18H17FN+ 4 266.134 5.13
  267.1387 C17[13]CH17FN+ 1 267.1379 3.3
  280.151 C19H19FN+ 4 280.1496 4.84
  281.1588 C19H20FN+ 4 281.1574 5
  290.135 C20H17FN+ 4 290.134 3.73
  306.1668 C21H21FN+ 4 306.1653 4.99
  352.1346 C21H19FNO3+ 2 352.1343 0.77
  353.142 C21H20FNO3+ 2 353.1422 -0.62
  370.1483 C21H21FNO4+ 3 370.1449 9.21
  371.148 C24H21NO3+ 2 371.1516 -9.59
  376.1776 C24H23FNO2+ 1 376.1707 18.21
  377.1755 C24H25O4+ 2 377.1747 1.92
  394.1823 C24H25FNO3+ 1 394.1813 2.6
  395.1873 C23[13]CH25FNO3+ 1 395.1852 5.39
  411.1829 C24H26FNO4+ 1 411.184 -2.86
  412.1935 C24H27FNO4+ 1 412.1919 4.05
  413.1962 C23[13]CH27FNO4+ 1 413.1958 1.11
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  123.0436 560 17
  141.0545 1140 34
  212.0906 428 13
  223.0807 380 11
  224.088 13700 419
  225.0917 1848 56
  238.1044 320 9
  254.1368 1220 37
  255.1407 412 12
  264.1198 384 11
  266.1353 32624 999
  267.1387 6664 204
  280.151 2872 87
  281.1588 600 18
  290.135 432 13
  306.1668 492 15
  352.1346 980 30
  353.142 368 11
  370.1483 1984 60
  371.148 800 24
  376.1776 780 23
  377.1755 472 14
  394.1823 4940 151
  395.1873 1308 40
  411.1829 460 14
  412.1935 9604 294
  413.1962 2852 87
//