ACCESSION: MSBNK-Eawag-EQ313605
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 POSITIVE
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$FOCUSED_ION: BASE_PEAK 412.1916
MS$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: splash10-00dj-0790000000-ad285c5cd582ee470e8d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -0.55
69.0334 C4H5O+ 1 69.0335 -1.32
71.0127 C3H3O2+ 1 71.0128 -1.07
71.0491 C4H7O+ 1 71.0491 -0.86
73.0284 C3H5O2+ 1 73.0284 -0.76
77.0384 C6H5+ 1 77.0386 -2.29
81.0335 C5H5O+ 1 81.0335 -0.26
85.0284 C4H5O2+ 1 85.0284 0.17
91.0542 C7H7+ 1 91.0542 0.15
95.0491 C6H7O+ 1 95.0491 -0.75
97.0284 C5H5O2+ 1 97.0284 0.25
99.0438 C5H7O2+ 1 99.0441 -2.79
109.0448 C7H6F+ 1 109.0448 -0.14
115.0543 C9H7+ 1 115.0542 0.81
121.0447 C8H6F+ 1 121.0448 -0.45
122.0399 C7H5FN+ 1 122.0401 -1.26
123.0439 C7H7O2+ 1 123.0441 -1.19
128.0494 C9H6N+ 1 128.0495 -0.82
128.0618 C10H8+ 1 128.0621 -2.28
130.0654 C9H8N+ 1 130.0651 2.49
133.0448 C9H6F+ 1 133.0448 -0.04
142.0778 C11H10+ 1 142.0777 0.34
146.0401 C9H5FN+ 1 146.0401 -0.03
146.0599 C9H8NO+ 1 146.06 -0.69
153.0701 C12H9+ 1 153.0699 1.65
154.0652 C11H8N+ 1 154.0651 0.61
164.0503 C9H7FNO+ 1 164.0506 -1.7
165.0698 C13H9+ 1 165.0699 -0.28
168.0807 C12H10N+ 1 168.0808 -0.33
169.0644 C12H9O+ 1 169.0648 -2.55
176.0618 C14H8+ 1 176.0621 -1.66
177.0697 C14H9+ 1 177.0699 -0.72
181.0645 C13H9O+ 1 181.0648 -1.72
183.0604 C13H8F+ 1 183.0605 -0.46
185.0761 C13H10F+ 1 185.0761 0.03
191.0732 C14H9N+ 2 191.073 1.41
192.0814 C14H10N+ 2 192.0808 3.41
195.0603 C14H8F+ 1 195.0605 -0.64
195.0804 C14H11O+ 1 195.0804 -0.47
196.0682 C14H9F+ 1 196.0683 -0.2
197.076 C14H10F+ 1 197.0761 -0.58
198.0714 C13H9FN+ 1 198.0714 0.28
203.0726 C15H9N+ 1 203.073 -1.68
204.0808 C15H10N+ 1 204.0808 -0.03
205.0884 C15H11N+ 1 205.0886 -0.88
207.0607 C15H8F+ 1 207.0605 0.99
209.0636 C14H8FN+ 1 209.0635 0.34
211.0792 C14H10FN+ 1 211.0792 0
212.087 C14H11FN+ 1 212.087 -0.11
217.0888 C16H11N+ 2 217.0886 1.1
218.0966 C16H12N+ 2 218.0964 0.94
220.0683 C16H9F+ 1 220.0683 0.14
221.076 C16H10F+ 1 221.0761 -0.57
222.0713 C15H9FN+ 1 222.0714 -0.02
223.0791 C15H10FN+ 1 223.0792 -0.26
224.0869 C15H11FN+ 1 224.087 -0.51
225.095 C15H12FN+ 1 225.0948 0.67
233.0763 C17H10F+ 1 233.0761 0.84
235.0794 C16H10FN+ 1 235.0792 0.86
236.0869 C16H11FN+ 1 236.087 -0.44
237.0949 C16H12FN+ 1 237.0948 0.43
238.1026 C16H13FN+ 1 238.1027 -0.35
239.106 C16H15O2+ 1 239.1067 -2.62
248.0871 C17H11FN+ 1 248.087 0.23
249.0949 C17H12FN+ 1 249.0948 0.12
250.1026 C17H13FN+ 1 250.1027 -0.18
251.1103 C17H14FN+ 1 251.1105 -0.71
254.0961 C19H12N+ 2 254.0964 -1.16
260.0862 C18H11FN+ 1 260.087 -3.09
261.0951 C18H12FN+ 1 261.0948 1.11
262.1022 C18H13FN+ 1 262.1027 -1.69
264.1191 C18H15FN+ 1 264.1183 2.82
266.1341 C18H17FN+ 1 266.134 0.44
272.0871 C19H11FN+ 1 272.087 0.46
273.095 C19H12FN+ 1 273.0948 0.52
274.1026 C19H13FN+ 1 274.1027 -0.01
288.1179 C20H15FN+ 1 288.1183 -1.26
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
67.0542 1687231.8 21
69.0334 895417.6 11
71.0127 881435.9 11
71.0491 953819.9 12
73.0284 204683.7 2
77.0384 117416.9 1
81.0335 1284949.1 16
85.0284 128822.4 1
91.0542 221826.1 2
95.0491 4268857.1 54
97.0284 643660.6 8
99.0438 144868.6 1
109.0448 210587.6 2
115.0543 141416.1 1
121.0447 230208.8 2
122.0399 1250041.6 15
123.0439 550756.2 6
128.0494 612757.9 7
128.0618 163037.7 2
130.0654 109584.6 1
133.0448 180618.9 2
142.0778 107237.5 1
146.0401 363696.5 4
146.0599 670403.2 8
153.0701 170305.2 2
154.0652 199462.5 2
164.0503 1092467.7 13
165.0698 984466.6 12
168.0807 415305.9 5
169.0644 91042.8 1
176.0618 1313697.6 16
177.0697 20535867.6 260
181.0645 103835.8 1
183.0604 351545.3 4
185.0761 431105.7 5
191.0732 193929 2
192.0814 139857.6 1
195.0603 222823.4 2
195.0804 579255.6 7
196.0682 40167211.4 510
197.076 78652263 999
198.0714 341916.3 4
203.0726 464252.2 5
204.0808 21053733.1 267
205.0884 118023.8 1
207.0607 385410 4
209.0636 1969752 25
211.0792 2992044.2 38
212.087 2166561.4 27
217.0888 509950.3 6
218.0966 508307.5 6
220.0683 369959.1 4
221.076 199308 2
222.0713 26462455.2 336
223.0791 31389120.1 398
224.0869 77591507 985
225.095 393970.3 5
233.0763 107136.7 1
235.0794 1774913.2 22
236.0869 2131428.4 27
237.0949 687343.3 8
238.1026 4495939 57
239.106 107544.3 1
248.0871 3122159.6 39
249.0949 995309.7 12
250.1026 1070786.6 13
251.1103 756394 9
254.0961 174562.8 2
260.0862 134673.2 1
261.0951 523646.8 6
262.1022 1250711.5 15
264.1191 146096.6 1
266.1341 542381.7 6
272.0871 472524.3 6
273.095 225700.3 2
274.1026 1201810.3 15
288.1179 203413.8 2
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