ACCESSION: MSBNK-UoB-XB000701
RECORD_TITLE: atorvastatin_BTP_M1; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+
DATE: 2023.04.25
AUTHORS: Tara J. Bowen, University of Birmingham
LICENSE: CC BY
PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review)
COMMENT: CONFIDENCE Probable structure via diagnostic evidence (Level 2b)
COMMENT: INTERNAL_ID 13341
CH$NAME: atorvastatin_BTP_M1
CH$NAME: Atorvastatin IMpurity H
CH$NAME: 5-(4-fluorophenyl)-1-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CH$COMPOUND_CLASS: N/A; Biotransformation product
CH$FORMULA: C33H33FN2O4
CH$EXACT_MASS: 540.2424
CH$SMILES: CC(C)C1=C(C(=C(N1CCC2CC(CC(=O)O2)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5
CH$IUPAC: InChI=1S/C33H33FN2O4/c1-21(2)31-30(33(39)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-27-19-26(37)20-28(38)40-27/h3-16,21,26-27,37H,17-20H2,1-2H3,(H,35,39)
CH$LINK: CAS
125995-03-1
CH$LINK: PUBCHEM
CID:13923664
CH$LINK: INCHIKEY
OUCSEDFVYPBLLF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
11311568
AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-FT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.007 min
MS$FOCUSED_ION: BASE_PEAK 541.2498
MS$FOCUSED_ION: PRECURSOR_M/Z 541.2497
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0
PK$SPLASH: splash10-001r-0019100000-f97fdf7a3c88cb524eca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
95.0492 C6H7O+ 1 95.0491 0.62
115.0543 C9H7+ 1 115.0542 0.8
133.0449 C9H6F+ 1 133.0448 0.35
207.0606 C15H8F+ 1 207.0605 0.57
220.0682 C16H9F+ 1 220.0683 -0.39
235.0788 C16H10FN+ 1 235.0792 -1.41
238.1026 C16H13FN+ 1 238.1027 -0.22
320.1444 C21H19FNO+ 2 320.1445 -0.27
338.155 C21H21FNO2+ 2 338.1551 -0.23
339.1584 C21H23O4+ 1 339.1591 -2.04
380.202 C24H27FNO2+ 2 380.202 -0.12
381.2053 C24H29O4+ 1 381.206 -1.88
406.1813 C25H25FNO3+ 2 406.1813 -0.02
499.2388 C31H32FN2O3+ 1 499.2391 -0.74
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
95.0492 23997.8 79
115.0543 40870.6 135
133.0449 36205.2 119
207.0606 24682.9 81
220.0682 29596.1 97
235.0788 27662.4 91
238.1026 34903.9 115
320.1444 65005.6 215
338.155 200618.3 663
339.1584 43614.1 144
380.202 301981.6 999
381.2053 85804 283
406.1813 58946.2 195
499.2388 78343.7 259
//
