ACCESSION: MSBNK-Eawag-EQ313601
RECORD_TITLE: Fluvastatin; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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: splash10-03xr-0083900000-c230660de97e8e9ccb73
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
123.0439 C7H7O2+ 1 123.0441 -1.59
141.0545 C7H9O3+ 1 141.0546 -0.85
159.065 C7H11O4+ 1 159.0652 -0.91
212.0875 C14H11FN+ 1 212.087 2.2
222.0709 C15H9FN+ 1 222.0714 -2.27
223.079 C15H10FN+ 1 223.0792 -0.71
224.0869 C15H11FN+ 1 224.087 -0.33
238.1025 C16H13FN+ 1 238.1027 -0.65
254.1339 C17H17FN+ 1 254.134 -0.06
264.1187 C18H15FN+ 1 264.1183 1.35
266.134 C18H17FN+ 1 266.134 0.06
280.1496 C19H19FN+ 1 280.1496 0.02
290.1336 C20H17FN+ 1 290.134 -1.26
292.1499 C20H19FN+ 1 292.1496 0.98
306.165 C21H21FN+ 1 306.1653 -0.8
334.1234 C21H17FNO2+ 2 334.1238 -1.12
352.1344 C21H19FNO3+ 2 352.1343 0.09
369.1368 C21H20FNO4+ 2 369.1371 -0.81
370.1449 C21H21FNO4+ 2 370.1449 -0.06
376.1707 C24H23FNO2+ 1 376.1707 -0.09
394.1811 C24H25FNO3+ 1 394.1813 -0.53
412.1917 C24H27FNO4+ 1 412.1919 -0.49
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
123.0439 1485407.2 10
141.0545 2178553.6 15
159.065 720272.5 5
212.0875 729045.1 5
222.0709 160602.5 1
223.079 363280.7 2
224.0869 18057725.5 125
238.1025 203631.8 1
254.1339 2512294.1 17
264.1187 223570.2 1
266.134 103027885.9 716
280.1496 5689066.5 39
290.1336 547332.9 3
292.1499 157976.6 1
306.165 467374.6 3
334.1234 339497.9 2
352.1344 4132611.1 28
369.1368 212407.7 1
370.1449 9369855.2 65
376.1707 2517629.9 17
394.1811 33139242.8 230
412.1917 143749326.7 999
//
