ACCESSION: MSBNK-Eawag-EQ313606
RECORD_TITLE: Fluvastatin; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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: splash10-006t-0970000000-f02d71d5480e038081e5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -0.72
67.0542 C5H7+ 1 67.0542 -0.55
69.0335 C4H5O+ 1 69.0335 -0.45
71.0126 C3H3O2+ 1 71.0128 -1.63
71.0491 C4H7O+ 1 71.0491 -1.14
73.0284 C3H5O2+ 1 73.0284 0.47
77.0386 C6H5+ 1 77.0386 -0.09
81.0334 C5H5O+ 1 81.0335 -1.5
85.0284 C4H5O2+ 1 85.0284 -0.07
91.0542 C7H7+ 1 91.0542 -0.84
95.0491 C6H7O+ 1 95.0491 -0.54
97.0285 C5H5O2+ 1 97.0284 0.87
99.0441 C5H7O2+ 1 99.0441 0.45
105.0447 C6H5N2+ 1 105.0447 0.05
109.0448 C7H6F+ 1 109.0448 -0.32
115.054 C9H7+ 1 115.0542 -1.97
121.0447 C8H6F+ 1 121.0448 -0.87
122.04 C7H5FN+ 1 122.0401 -0.6
123.0438 C7H7O2+ 1 123.0441 -2.24
128.0494 C9H6N+ 1 128.0495 -0.59
128.0621 C10H8+ 1 128.0621 0.06
130.0651 C9H8N+ 1 130.0651 -0.43
133.0447 C9H6F+ 1 133.0448 -0.41
146.04 C9H5FN+ 1 146.0401 -0.23
146.0599 C9H8NO+ 1 146.06 -1.23
153.0698 C12H9+ 1 153.0699 -0.37
154.0651 C11H8N+ 1 154.0651 -0.49
164.0505 C9H7FNO+ 1 164.0506 -0.48
165.0699 C13H9+ 1 165.0699 0.14
168.0809 C12H10N+ 1 168.0808 0.98
169.0647 C12H9O+ 1 169.0648 -0.54
176.062 C14H8+ 1 176.0621 -0.24
177.0698 C14H9+ 1 177.0699 -0.6
181.0645 C13H9O+ 1 181.0648 -1.44
183.0605 C13H8F+ 1 183.0605 0.08
185.0761 C13H10F+ 1 185.0761 0.14
191.0728 C14H9N+ 1 191.073 -0.63
192.0807 C14H10N+ 1 192.0808 -0.24
194.0528 C14H7F+ 1 194.0526 1.03
195.0607 C14H8F+ 1 195.0605 1.41
195.0806 C14H11O+ 2 195.0804 0.86
196.0682 C14H9F+ 1 196.0683 -0.36
197.076 C14H10F+ 1 197.0761 -0.74
198.0711 C13H9FN+ 1 198.0714 -1.03
203.0727 C15H9N+ 1 203.073 -1.38
204.0808 C15H10N+ 1 204.0808 -0.03
205.0892 C15H11N+ 2 205.0886 2.87
207.0603 C15H8F+ 1 207.0605 -0.51
209.0635 C14H8FN+ 1 209.0635 -0.09
211.0791 C14H10FN+ 1 211.0792 -0.14
212.0868 C14H11FN+ 1 212.087 -0.91
217.0886 C16H11N+ 1 217.0886 -0.19
218.0965 C16H12N+ 2 218.0964 0.52
220.0681 C16H9F+ 1 220.0683 -0.95
221.0764 C16H10F+ 1 221.0761 1.33
222.0713 C15H9FN+ 1 222.0714 -0.2
223.0791 C15H10FN+ 1 223.0792 -0.35
224.0869 C15H11FN+ 1 224.087 -0.64
233.0769 C17H10F+ 1 233.0761 3.33
235.0793 C16H10FN+ 1 235.0792 0.56
236.087 C16H11FN+ 1 236.087 0.03
237.0947 C16H12FN+ 1 237.0948 -0.42
238.1025 C16H13FN+ 1 238.1027 -0.48
248.0869 C17H11FN+ 1 248.087 -0.42
249.0948 C17H12FN+ 1 249.0948 0.04
250.1028 C17H13FN+ 1 250.1027 0.78
251.1109 C17H14FN+ 1 251.1105 1.8
254.0959 C19H12N+ 2 254.0964 -2.11
260.0865 C18H11FN+ 1 260.087 -1.94
261.0948 C18H12FN+ 1 261.0948 -0.26
262.1026 C18H13FN+ 1 262.1027 -0.24
264.0829 C17H11FNO+ 1 264.0819 3.6
272.0868 C19H11FN+ 1 272.087 -0.75
274.1023 C19H13FN+ 1 274.1027 -1.18
288.1183 C20H15FN+ 1 288.1183 -0.15
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
65.0385 367048.3 4
67.0542 1925447.5 23
69.0335 1013563.7 12
71.0126 912163.2 11
71.0491 788206.2 9
73.0284 150796 1
77.0386 142781 1
81.0334 933937 11
85.0284 172651.6 2
91.0542 460849.4 5
95.0491 3241405.5 40
97.0285 227795.6 2
99.0441 147828.6 1
105.0447 409777.1 5
109.0448 596167.7 7
115.054 1097366.9 13
121.0447 435028.9 5
122.04 1573252 19
123.0438 130765.2 1
128.0494 2372631.4 29
128.0621 142314.1 1
130.0651 121996.6 1
133.0447 440700.9 5
146.04 1589745.6 19
146.0599 1948235.7 24
153.0698 390232.8 4
154.0651 399697.3 4
164.0505 2911258.7 36
165.0699 1496295.5 18
168.0809 494314.1 6
169.0647 846793.6 10
176.062 5832931.4 72
177.0698 30431758.9 379
181.0645 232871.8 2
183.0605 1162098 14
185.0761 219622.6 2
191.0728 369778 4
192.0807 117861.2 1
194.0528 425890.6 5
195.0607 1360836.9 16
195.0806 703563.8 8
196.0682 80194544.9 999
197.076 48799287.2 607
198.0711 520677.8 6
203.0727 1695168.8 21
204.0808 21316564 265
205.0892 155656.6 1
207.0603 509021.3 6
209.0635 2804228.6 34
211.0791 3457447.9 43
212.0868 891932.7 11
217.0886 792183.2 9
218.0965 463838.9 5
220.0681 816179.9 10
221.0764 453539.2 5
222.0713 52176841.5 649
223.0791 24035189.7 299
224.0869 23214365.6 289
233.0769 97917 1
235.0793 2478566.7 30
236.087 2089891.8 26
237.0947 650812.1 8
238.1025 1578713.5 19
248.0869 3514021.6 43
249.0948 749158.4 9
250.1028 1711484.2 21
251.1109 229395.9 2
254.0959 145647.8 1
260.0865 162547.3 2
261.0948 759239.9 9
262.1026 845581.5 10
264.0829 105766.2 1
272.0868 728502.8 9
274.1023 562516 7
288.1183 113783.8 1
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