ACCESSION: MSBNK-Eawag-EQ313655
RECORD_TITLE: Fluvastatin; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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: splash10-03di-2090000000-3172307721e6a210a549
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0346 C3H5O- 1 57.0346 0.2
59.0139 C2H3O2- 1 59.0139 0.12
69.0346 C4H5O- 1 69.0346 0.02
82.0424 C5H6O- 1 82.0424 0.08
83.0503 C5H7O- 1 83.0502 0.5
85.0295 C4H5O2- 1 85.0295 0.44
87.0088 C3H3O3- 1 87.0088 0.72
116.0507 C8H6N- 1 116.0506 1.01
140.0504 C10H6N- 1 140.0506 -1.52
188.1326 C9H17FN2O- 2 188.133 -2.5
190.0668 C14H8N- 2 190.0662 3.09
208.0568 C14H7FN- 1 208.0568 0.14
210.0724 C14H9FN- 1 210.0725 -0.05
214.0661 C16H8N- 1 214.0662 -0.34
216.0818 C16H10N- 1 216.0819 -0.34
221.0645 C15H8FN- 1 221.0646 -0.62
222.0725 C15H9FN- 1 222.0725 0.04
223.08 C15H10FN- 1 223.0803 -1.06
224.0882 C15H11FN- 1 224.0881 0.44
234.0725 C16H9FN- 1 234.0725 0.08
236.0881 C16H11FN- 1 236.0881 -0.09
238.1034 C16H13FN- 1 238.1038 -1.52
247.0804 C17H10FN- 1 247.0803 0.38
248.0883 C17H11FN- 1 248.0881 1
255.0696 C15H10FNO2- 2 255.0701 -1.9
256.1135 C19H14N- 2 256.1132 1.35
260.0881 C18H11FN- 1 260.0881 0
262.1039 C18H13FN- 1 262.1038 0.49
263.0753 C17H10FNO- 2 263.0752 0.53
264.083 C17H11FNO- 2 264.083 0.05
267.1554 C19H20F- 1 267.1555 -0.27
276.0829 C18H11FNO- 2 276.083 -0.46
278.1352 C19H17FN- 1 278.1351 0.71
280.1144 C18H15FNO- 2 280.1143 0.44
286.1042 C20H13FN- 1 286.1038 1.43
288.1202 C20H15FN- 1 288.1194 2.63
290.099 C19H13FNO- 1 290.0987 1.15
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
57.0346 160589.4 4
59.0139 10789373.6 298
69.0346 55103.4 1
82.0424 40885.1 1
83.0503 592240.3 16
85.0295 1711296.2 47
87.0088 931427 25
116.0507 308194.3 8
140.0504 51957.4 1
188.1326 82059.9 2
190.0668 40225.6 1
208.0568 142109.8 3
210.0724 36131702.4 999
214.0661 146018 4
216.0818 169220.3 4
221.0645 435592.9 12
222.0725 3217220.9 88
223.08 243395 6
224.0882 1451140.9 40
234.0725 2822472.7 78
236.0881 10706903.1 296
238.1034 349719.2 9
247.0804 66272.6 1
248.0883 264051.1 7
255.0696 69104.9 1
256.1135 141991 3
260.0881 310826.2 8
262.1039 192063.7 5
263.0753 76329.9 2
264.083 1640217.1 45
267.1554 45342 1
276.0829 138125.6 3
278.1352 40701 1
280.1144 132480 3
286.1042 130588.8 3
288.1202 48191.6 1
290.099 46482.1 1
//
