ACCESSION: EA281007
RECORD_TITLE: Atorvastatin; LC-ESI-ITFT; MS2; 90%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2011 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2810
CH$NAME: Atorvastatin
CH$NAME: (3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CH$NAME:  (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-pyrrol-1-yl]-3,5-bis(oxidanyl)heptanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C33H35FN2O5
CH$EXACT_MASS: 558.2530
CH$SMILES: c1(c(n(CC[C@H](C[C@H](CC(=O)O)O)O)c(c1C(Nc1ccccc1)=O)C(C)C)c1ccc(F)cc1)c1ccccc1
CH$IUPAC: InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)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)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1
CH$LINK: CAS 134523-03-8
CH$LINK: CHEBI 39548
CH$LINK: HMDB HMDB05006
CH$LINK: KEGG D07474
CH$LINK: PUBCHEM CID:60823
CH$LINK: INCHIKEY XUKUURHRXDUEBC-KAYWLYCHSA-N
CH$LINK: CHEMSPIDER 54810
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 559.2616
MS$FOCUSED_ION: PRECURSOR_M/Z 559.2603
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  77.0387 1 C6H5+ 77.0386 1.86
  79.0546 1 C6H7+ 79.0542 4.85
  83.0491 1 C5H7O+ 83.0491 -0.38
  92.0495 1 C6H6N+ 92.0495 0.59
  103.0543 1 C8H7+ 103.0542 0.71
  104.0495 1 C7H6N+ 104.0495 0.04
  109.0445 1 C7H6F+ 109.0448 -2.43
  115.0546 1 C9H7+ 115.0542 3.68
  117.0571 1 C8H7N+ 117.0573 -1.29
  121.0447 1 C8H6F+ 121.0448 -0.45
  122.0398 1 C7H5FN+ 122.0401 -2.08
  128.0622 1 C10H8+ 128.0621 1.16
  129.0704 1 C10H9+ 129.0699 4.05
  133.0448 1 C9H6F+ 133.0448 -0.04
  154.0651 1 C11H8N+ 154.0651 -0.17
  155.0606 1 C10H7N2+ 155.0604 1.52
  159.061 1 C11H8F+ 159.0605 3.68
  167.0724 1 C12H9N+ 167.073 -3.36
  172.056 1 C11H7FN+ 172.0557 1.9
  173.0514 1 C10H6FN2+ 173.051 2.3
  202.0778 1 C16H10+ 202.0777 0.59
  203.0855 1 C16H11+ 203.0855 -0.03
  209.076 1 C15H10F+ 209.0761 -0.36
  220.0684 1 C16H9F+ 220.0683 0.59
  221.076 1 C16H10F+ 221.0761 -0.66
  230.0961 1 C17H12N+ 230.0964 -1.42
  233.076 1 C17H10F+ 233.0761 -0.41
  235.0794 1 C16H10FN+ 235.0792 0.73
  236.0879 1 C16H11FN+ 236.087 3.8
  237.0956 1 C16H12FN+ 237.0948 3.38
  238.1024 1 C16H13FN+ 238.1027 -1.23
  248.087 1 C17H11FN+ 248.087 -0.14
  249.0948 1 C17H12FN+ 249.0948 0.04
  250.1027 1 C17H13FN+ 250.1027 0.26
  260.0862 1 C18H11FN+ 260.087 -2.94
  261.0948 1 C18H12FN+ 261.0948 -0.03
  262.103 1 C18H13FN+ 262.1027 1.4
  263.111 1 C18H14FN+ 263.1105 2.17
  264.0829 1 C17H11FNO+ 264.0819 3.87
  274.1027 1 C19H13FN+ 274.1027 0.17
  276.1181 1 C19H15FN+ 276.1183 -0.85
  288.1175 1 C20H15FN+ 288.1183 -2.96
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  77.0387 11436.6 144
  79.0546 5512 69
  83.0491 4353.7 55
  92.0495 11380.3 143
  103.0543 6562.8 83
  104.0495 9217.8 116
  109.0445 6109.1 77
  115.0546 12596.7 159
  117.0571 4819.5 60
  121.0447 3343 42
  122.0398 9658.1 122
  128.0622 8509.3 107
  129.0704 5707 72
  133.0448 11758.8 148
  154.0651 19676.2 248
  155.0606 24709.3 312
  159.061 3260.6 41
  167.0724 4756.1 60
  172.056 12009.1 151
  173.0514 10624.4 134
  202.0778 18169.4 229
  203.0855 10031.4 126
  209.076 22377.7 283
  220.0684 15582.7 197
  221.076 7905.5 100
  230.0961 10460.9 132
  233.076 36331.4 459
  235.0794 54416.1 688
  236.0879 8752.6 110
  237.0956 7493.2 94
  238.1024 4649.6 58
  248.087 78962 999
  249.0948 23809.1 301
  250.1027 62765.4 794
  260.0862 6664.6 84
  261.0948 19231.5 243
  262.103 18759.2 237
  263.111 4827.9 61
  264.0829 4228.3 53
  274.1027 15565.8 196
  276.1181 27653.4 349
  288.1175 4495.9 56
