ACCESSION: MSBNK-Eawag-EQ313652
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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 410.1777
MS$FOCUSED_ION: PRECURSOR_M/Z 410.1773
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$SPLASH: splash10-08g1-6098000000-195d467906fa321c9229
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 1 57.0346 0.73
  59.0138 C2H3O2- 1 59.0139 -0.05
  85.0295 C4H5O2- 1 85.0295 0.32
  87.0088 C3H3O3- 1 87.0088 0.37
  91.0552 C7H7- 1 91.0553 -1.58
  95.0501 C6H7O- 1 95.0502 -1.35
  99.0451 C5H7O2- 1 99.0452 -0.13
  208.0573 C14H7FN- 1 208.0568 2.54
  210.0724 C14H9FN- 1 210.0725 -0.2
  223.0805 C15H10FN- 1 223.0803 1
  224.0882 C15H11FN- 1 224.0881 0.53
  234.0723 C16H9FN- 1 234.0725 -0.65
  236.0882 C16H11FN- 1 236.0881 0.59
  238.1036 C16H13FN- 1 238.1038 -0.85
  248.0879 C17H11FN- 1 248.0881 -0.85
  250.1036 C17H13FN- 1 250.1038 -0.76
  252.1193 C17H15FN- 1 252.1194 -0.48
  261.0959 C18H12FN- 1 261.0959 -0.14
  262.1036 C18H13FN- 1 262.1038 -0.5
  263.0753 C17H10FNO- 2 263.0752 0.53
  264.0831 C17H11FNO- 2 264.083 0.36
  266.135 C18H17FN- 1 266.1351 -0.38
  276.0827 C18H11FNO- 2 276.083 -1
  276.1192 C19H15FN- 1 276.1194 -0.73
  278.1345 C19H17FN- 1 278.1351 -1.95
  280.1142 C18H15FNO- 2 280.1143 -0.34
  286.1237 C20H16NO- 2 286.1237 -0.06
  289.0907 C19H12FNO- 2 289.0908 -0.38
  290.0987 C19H13FNO- 2 290.0987 0.01
  290.1349 C20H17FN- 1 290.1351 -0.59
  304.1506 C21H19FN- 1 304.1507 -0.3
  305.1221 C20H16FNO- 2 305.1221 -0.2
  306.13 C20H17FNO- 2 306.13 -0.05
  307.1376 C20H18FNO- 2 307.1378 -0.52
  308.1452 C20H19FNO- 2 308.1456 -1.19
  322.1611 C21H21FNO- 2 322.1613 -0.42
  330.1663 C23H21FN- 1 330.1664 -0.16
  332.1459 C22H19FNO- 1 332.1456 0.73
  348.1767 C23H23FNO- 1 348.1769 -0.62
  350.1562 C22H21FNO2- 1 350.1562 -0.06
  410.1773 C24H25FNO4- 1 410.1773 0.1
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  57.0346 81908.1 2
  59.0138 13050171.8 387
  85.0295 11542900.2 342
  87.0088 9645202 286
  91.0552 59541.6 1
  95.0501 161401.7 4
  99.0451 71999.5 2
  208.0573 35603.6 1
  210.0724 33657124.2 999
  223.0805 54628 1
  224.0882 983489 29
  234.0723 216878.3 6
  236.0882 598526.5 17
  238.1036 248259.2 7
  248.0879 144238.1 4
  250.1036 170753.8 5
  252.1193 1241024.9 36
  261.0959 46598 1
  262.1036 79843.9 2
  263.0753 351030 10
  264.0831 4175899.7 123
  266.135 288425 8
  276.0827 168197.6 4
  276.1192 83277.3 2
  278.1345 489933 14
  280.1142 1313224.3 38
  286.1237 474154.6 14
  289.0907 289806.8 8
  290.0987 487009.8 14
  290.1349 683530.8 20
  304.1506 221964.3 6
  305.1221 499594 14
  306.13 8176145.2 242
  307.1376 460707.5 13
  308.1452 50847.5 1
  322.1611 1383323.9 41
  328.1706 771351.1517 22
  330.1663 1066552.9 31
  332.1459 989456.2 29
  348.1767 26894489.1 798
  350.1562 764839.5 22
  410.1773 47976.1 1
//