ACCESSION: MSBNK-Eawag-EQ313602
RECORD_TITLE: Fluvastatin; LC-ESI-QFT; MS2; CE: 30; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 412.1916
MS$FOCUSED_ION: PRECURSOR_M/Z 412.1919
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$SPLASH: splash10-01b9-0090000000-77adc0d8b0debeaa5148
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 1.98
  71.0491 C4H7O+ 1 71.0491 -0.02
  81.0335 C5H5O+ 1 81.0335 -0.39
  89.0233 C3H5O3+ 1 89.0233 0.11
  95.0491 C6H7O+ 1 95.0491 -0.54
  97.0283 C5H5O2+ 1 97.0284 -0.88
  115.0389 C5H7O3+ 1 115.039 -0.27
  123.0439 C7H7O2+ 1 123.0441 -1.19
  141.0545 C7H9O3+ 1 141.0546 -0.78
  159.0652 C7H11O4+ 1 159.0652 0.41
  196.0677 C14H9F+ 1 196.0683 -2.86
  197.0761 C14H10F+ 1 197.0761 -0.13
  204.0802 C15H10N+ 2 204.0808 -2.82
  211.0793 C14H10FN+ 1 211.0792 0.72
  212.087 C14H11FN+ 1 212.087 -0.16
  222.0705 C15H9FN+ 1 222.0714 -3.85
  223.0792 C15H10FN+ 1 223.0792 -0.04
  224.087 C15H11FN+ 1 224.087 -0.24
  238.1026 C16H13FN+ 1 238.1027 -0.27
  248.0864 C17H11FN+ 1 248.087 -2.31
  250.1027 C17H13FN+ 1 250.1027 0.14
  253.1265 C17H16FN+ 1 253.1261 1.47
  254.1339 C17H17FN+ 1 254.134 -0.17
  264.1184 C18H15FN+ 1 264.1183 0.25
  266.1339 C18H17FN+ 1 266.134 -0.05
  267.1375 C18H19O2+ 1 267.138 -1.82
  274.1016 C19H13FN+ 1 274.1027 -3.99
  280.1495 C19H19FN+ 1 280.1496 -0.37
  281.1535 C19H21O2+ 2 281.1536 -0.31
  288.1183 C20H15FN+ 1 288.1183 0.06
  290.1332 C20H17FN+ 1 290.134 -2.7
  292.1497 C20H19FN+ 1 292.1496 0.43
  306.165 C21H21FN+ 1 306.1653 -0.9
  334.1236 C21H17FNO2+ 2 334.1238 -0.49
  351.1268 C21H18FNO3+ 2 351.1265 0.65
  352.1339 C21H19FNO3+ 2 352.1343 -1.16
  369.1366 C21H20FNO4+ 2 369.1371 -1.4
  370.1454 C21H21FNO4+ 2 370.1449 1.42
  376.1707 C24H23FNO2+ 1 376.1707 -0.14
  394.1813 C24H25FNO3+ 1 394.1813 -0.07
  412.1915 C24H27FNO4+ 1 412.1919 -0.78
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  55.0179 386676.8 2
  71.0491 370995.2 2
  81.0335 654962.1 4
  89.0233 494051.2 3
  95.0491 2668481.2 19
  97.0283 1361417.9 9
  115.0389 435271.7 3
  123.0439 8731230 63
  141.0545 5628332.6 41
  159.0652 394534.1 2
  196.0677 558282.4 4
  197.0761 740122.9 5
  204.0802 470296.8 3
  211.0793 159678.9 1
  212.087 2716700.6 19
  222.0705 777293 5
  223.0792 4080526.2 29
  224.087 128908481.4 941
  238.1026 3602067.2 26
  248.0864 182417.2 1
  250.1027 194790.3 1
  253.1265 1575162.1 11
  254.1339 2736502.2 19
  264.1184 2608282.8 19
  266.1339 136755445.3 999
  267.1375 161947 1
  274.1016 651050.4 4
  280.1495 6428855 46
  281.1535 693317.6 5
  288.1183 199022.8 1
  290.1332 809519.6 5
  292.1497 721005.8 5
  306.165 3578940.7 26
  334.1236 1473156.9 10
  351.1268 781191.5 5
  352.1339 1130821.3 8
  369.1366 1048365.9 7
  370.1454 662940.7 4
  376.1707 3056765.5 22
  394.1813 3853324.9 28
  412.1915 627521.6 4
//