ACCESSION: MSBNK-Eawag-EQ313604
RECORD_TITLE: Fluvastatin; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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: splash10-00di-0290000000-4a295990449f9a691802
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -0.4
69.0335 C4H5O+ 1 69.0335 -0.6
71.0126 C3H3O2+ 1 71.0128 -1.49
71.0491 C4H7O+ 1 71.0491 -1
81.0334 C5H5O+ 1 81.0335 -1
89.0233 C3H5O3+ 1 89.0233 -0.68
95.049 C6H7O+ 1 95.0491 -0.96
97.0284 C5H5O2+ 1 97.0284 -0.16
122.0398 C7H5FN+ 1 122.0401 -2
123.0439 C7H7O2+ 1 123.0441 -1.19
141.0546 C7H9O3+ 1 141.0546 -0.29
143.0854 C11H11+ 1 143.0855 -0.61
168.0806 C12H10N+ 1 168.0808 -1.28
177.0697 C14H9+ 1 177.0699 -0.94
196.0682 C14H9F+ 1 196.0683 -0.46
197.076 C14H10F+ 1 197.0761 -0.43
204.0808 C15H10N+ 1 204.0808 0.07
209.0634 C14H8FN+ 1 209.0635 -0.47
211.0793 C14H10FN+ 1 211.0792 0.62
212.087 C14H11FN+ 1 212.087 -0.25
218.0965 C16H12N+ 1 218.0964 0.16
222.0714 C15H9FN+ 1 222.0714 0.03
223.0793 C15H10FN+ 1 223.0792 0.36
224.0869 C15H11FN+ 1 224.087 -0.55
225.0908 C15H13O2+ 1 225.091 -0.92
235.0793 C16H10FN+ 1 235.0792 0.39
236.0871 C16H11FN+ 1 236.087 0.24
237.0943 C16H12FN+ 1 237.0948 -2.06
238.1025 C16H13FN+ 1 238.1027 -0.48
248.087 C17H11FN+ 1 248.087 -0.06
249.095 C17H12FN+ 1 249.0948 0.69
250.103 C17H13FN+ 1 250.1027 1.54
251.111 C17H14FN+ 1 251.1105 1.92
253.126 C17H16FN+ 1 253.1261 -0.63
261.0947 C18H12FN+ 1 261.0948 -0.3
262.1029 C18H13FN+ 1 262.1027 0.79
264.1181 C18H15FN+ 1 264.1183 -0.77
266.134 C18H17FN+ 1 266.134 0.13
274.1023 C19H13FN+ 1 274.1027 -1.26
288.118 C20H15FN+ 1 288.1183 -1.06
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
67.0542 1891897 8
69.0335 800568.9 3
71.0126 1261261.8 5
71.0491 781368.5 3
81.0334 1370457.6 6
89.0233 353698.8 1
95.049 6536424.1 30
97.0284 1549389.6 7
122.0398 905940.7 4
123.0439 4613062.3 21
141.0546 213257.9 1
143.0854 235140.5 1
168.0806 533321.3 2
177.0697 4371688.8 20
196.0682 11350693.4 53
197.076 55673491.2 262
204.0808 10949140.3 51
209.0634 678935.8 3
211.0793 2398338.2 11
212.087 3947912.6 18
218.0965 388402.3 1
222.0714 9935735.7 46
223.0793 29971459.3 141
224.0869 211534009.3 999
225.0908 365791 1
235.0793 1189542.6 5
236.0871 1491986 7
237.0943 585099.8 2
238.1025 10494019.6 49
248.087 2369966.7 11
249.095 1137001.7 5
250.103 889647.4 4
251.111 663888.9 3
253.126 449543 2
261.0947 489110.7 2
262.1029 877563.6 4
264.1181 1893817.1 8
266.134 6110730.7 28
274.1023 1808022.3 8
288.118 1036554.1 4
//
