ACCESSION: EA281005
RECORD_TITLE: Atorvastatin; LC-ESI-ITFT; MS2; 60%; 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 60 % (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)}
  77.0388 1 C6H5+ 77.0386 2.51
  79.0543 1 C6H7+ 79.0542 0.67
  83.0492 1 C5H7O+ 83.0491 0.95
  92.0496 1 C6H6N+ 92.0495 1.57
  120.0448 1 C7H6NO+ 120.0444 3.25
  122.0398 1 C7H5FN+ 122.0401 -2.33
  133.0446 1 C9H6F+ 133.0448 -1.31
  147.0599 1 C10H8F+ 147.0605 -3.64
  209.0756 1 C15H10F+ 209.0761 -2.37
  222.0844 1 C16H11F+ 222.0839 2.16
  223.092 1 C16H12F+ 223.0918 0.96
  230.0963 1 C17H12N+ 230.0964 -0.46
  233.0761 1 C17H10F+ 233.0761 0.15
  234.0835 1 C17H11F+ 234.0839 -1.67
  235.0789 1 C16H10FN+ 235.0792 -1.23
  236.0878 1 C16H11FN+ 236.087 3.2
  237.0945 1 C16H12FN+ 237.0948 -1.56
  238.1029 1 C16H13FN+ 238.1027 1.24
  248.0868 1 C17H11FN+ 248.087 -0.66
  249.0949 1 C17H12FN+ 249.0948 0.41
  250.1029 1 C17H13FN+ 250.1027 1.06
  252.119 1 C17H15FN+ 252.1183 2.88
  262.1028 1 C18H13FN+ 262.1027 0.48
  263.1102 1 C18H14FN+ 263.1105 -1.1
  264.0827 1 C17H11FNO+ 264.0819 2.92
  264.1183 1 C18H15FN+ 264.1183 -0.09
  274.1019 1 C19H13FN+ 274.1027 -2.57
  275.1111 1 C19H14FN+ 275.1105 2.18
  276.083 1 C18H11FNO+ 276.0819 3.88
  276.1186 1 C19H15FN+ 276.1183 1.14
  277.1256 1 C19H16FN+ 277.1261 -1.84
  278.1348 1 C19H17FN+ 278.134 2.97
  288.1177 1 C20H15FN+ 288.1183 -1.96
  290.1342 1 C20H17FN+ 290.134 0.71
  292.1502 1 C20H19FN+ 292.1496 2.07
  302.098 1 C20H13FNO+ 302.0976 1.33
  302.1343 1 C21H17FN+ 302.134 1.01
  303.1409 1 C21H18FN+ 303.1418 -2.97
  306.1294 1 C20H17FNO+ 306.1289 1.87
  316.1503 1 C22H19FN+ 316.1496 2.07
  320.1063 1 C23H14NO+ 320.107 -2.06
  362.1557 1 C26H20NO+ 362.1539 4.75
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  77.0388 7315.7 16
  79.0543 8779 19
  83.0492 4418.6 9
  92.0496 13542.9 29
  120.0448 9947.2 21
  122.0398 3981 8
  133.0446 5358.8 11
  147.0599 2648.6 5
  209.0756 9449.3 20
  222.0844 2705.6 5
  223.092 4847.7 10
  230.0963 10484.5 23
  233.0761 18894.5 41
  234.0835 2818.9 6
  235.0789 15271.4 33
  236.0878 5737.1 12
  237.0945 13115.9 28
  238.1029 45956.6 101
  248.0868 26938.3 59
  249.0949 58338.8 128
  250.1029 452107.3 999
  252.119 9171 20
  262.1028 29896.1 66
  263.1102 3997.3 8
  264.0827 22505.1 49
  264.1183 14947.6 33
  274.1019 8074.7 17
  275.1111 7026.8 15
  276.083 16099 35
  276.1186 156182.4 345
  277.1256 11225.4 24
  278.1348 7560.4 16
  288.1177 8416.4 18
  290.1342 15562.1 34
  292.1502 20371.7 45
  302.098 8568.5 18
  302.1343 24415 53
  303.1409 3537.3 7
  306.1294 18705.5 41
  316.1503 6206.7 13
  320.1063 4706.7 10
  362.1557 16899.9 37
