ACCESSION: EA281012
RECORD_TITLE: Atorvastatin; LC-ESI-ITFT; MS2; 75%; R=15000; [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 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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 1.08
  83.0493 1 C5H7O+ 83.0491 1.31
  92.0496 1 C6H6N+ 92.0495 1.03
  96.0051 1 CH4O5+ 96.0053 -2.24
  104.0494 1 C7H6N+ 104.0495 -1.11
  115.0542 1 C9H7+ 115.0542 -0.49
  117.0576 1 C8H7N+ 117.0573 2.64
  122.0399 1 C7H5FN+ 122.0401 -1.26
  129.0696 1 C10H9+ 129.0699 -2.38
  133.0446 1 C9H6F+ 133.0448 -1.46
  154.0652 1 C11H8N+ 154.0651 0.74
  155.0605 1 C10H7N2+ 155.0604 1.07
  172.0558 1 C11H7FN+ 172.0557 0.73
  202.0778 1 C16H10+ 202.0777 0.39
  203.0856 1 C16H11+ 203.0855 0.46
  209.076 1 C15H10F+ 209.0761 -0.74
  222.0722 1 C15H9FN+ 222.0714 3.72
  223.0916 1 C16H12F+ 223.0918 -0.61
  230.0958 1 C17H12N+ 230.0964 -2.63
  233.0761 1 C17H10F+ 233.0761 -0.11
  235.0791 1 C16H10FN+ 235.0792 -0.17
  236.0874 1 C16H11FN+ 236.087 1.51
  237.0947 1 C16H12FN+ 237.0948 -0.63
  238.103 1 C16H13FN+ 238.1027 1.33
  248.0869 1 C17H11FN+ 248.087 -0.34
  249.095 1 C17H12FN+ 249.0948 0.53
  250.1027 1 C17H13FN+ 250.1027 0.06
  261.0946 1 C18H12FN+ 261.0948 -0.99
  262.1027 1 C18H13FN+ 262.1027 0.06
  263.1097 1 C18H14FN+ 263.1105 -2.92
  264.0822 1 C17H11FNO+ 264.0819 1.14
  264.1181 1 C18H15FN+ 264.1183 -0.81
  274.1026 1 C19H13FN+ 274.1027 -0.09
  275.1101 1 C19H14FN+ 275.1105 -1.41
  276.0819 1 C18H11FNO+ 276.0819 -0.21
  276.1184 1 C19H15FN+ 276.1183 0.38
  277.1253 1 C19H16FN+ 277.1261 -3.06
  288.1182 1 C20H15FN+ 288.1183 -0.36
  290.1344 1 C20H17FN+ 290.134 1.64
  302.1333 1 C21H17FN+ 302.134 -2.2
  318.1304 1 C21H17FNO+ 318.1289 4.94
  353.2739 1 C21H36FNO2+ 353.2725 4.14
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  77.0387 6591.9 66
  83.0493 2688.9 26
  92.0496 8146.2 81
  96.0051 1637 16
  104.0494 3426.8 34
  115.0542 6403.4 64
  117.0576 2640.4 26
  122.0399 4322.8 43
  129.0696 3428.6 34
  133.0446 4993.2 50
  154.0652 6739.2 67
  155.0605 5624.2 56
  172.0558 5110.9 51
  202.0778 3097.3 31
  203.0856 6274.9 62
  209.076 7471.1 74
  222.0722 3437 34
  223.0916 3371.8 33
  230.0958 5064.1 50
  233.0761 17643.9 176
  235.0791 20571.4 206
  236.0874 4185.6 41
  237.0947 4526.4 45
  238.103 8624.5 86
  248.0869 30656.3 307
  249.095 21134.6 212
  250.1027 99585.1 999
  261.0946 9149.9 91
  262.1027 13672.3 137
  263.1097 5753.2 57
  264.0822 7120.2 71
  264.1181 6432.2 64
  274.1026 7162.3 71
  275.1101 3415.6 34
  276.0819 4845 48
  276.1184 37979.7 380
  277.1253 2635.7 26
  288.1182 4345.7 43
  290.1344 4182.3 41
  302.1333 4057.9 40
  318.1304 2416.6 24
  353.2739 2114.9 21
