ACCESSION: MSBNK-Eawag-EA281004
RECORD_TITLE: Atorvastatin; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 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$LINK: CHEMSPIDER 54810
CH$LINK: COMPTOX DTXSID8029868

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0udi-0092000000-38374b1412250df34777
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0542 C6H7+ 1 79.0542 -0.21
  83.0491 C5H7O+ 1 83.0491 -0.62
  92.0495 C6H6N+ 1 92.0495 0.26
  120.0444 C7H6NO+ 1 120.0444 0.33
  238.1027 C16H13FN+ 1 238.1027 -0.02
  249.0946 C17H12FN+ 1 249.0948 -0.84
  250.1027 C17H13FN+ 1 250.1027 0.1
  252.1175 C17H15FN+ 1 252.1183 -3.03
  262.1027 C18H13FN+ 1 262.1027 0.06
  264.0821 C17H11FNO+ 2 264.0819 0.65
  264.1187 C18H15FN+ 1 264.1183 1.31
  276.0826 C18H11FNO+ 1 276.0819 2.47
  276.1183 C19H15FN+ 1 276.1183 0.13
  277.1257 C19H16FN+ 1 277.1261 -1.73
  279.1426 C19H18FN+ 1 279.1418 2.76
  280.1504 C19H19FN+ 1 280.1496 2.95
  290.1331 C20H17FN+ 1 290.134 -3.01
  292.1497 C20H19FN+ 1 292.1496 0.36
  294.1285 C19H17FNO+ 2 294.1289 -1.29
  294.1651 C20H21FN+ 1 294.1653 -0.42
  302.1343 C21H17FN+ 1 302.134 1.14
  306.1287 C20H17FNO+ 2 306.1289 -0.45
  316.1511 C22H19FN+ 1 316.1496 4.67
  318.1278 C21H17FNO+ 2 318.1289 -3.33
  318.166 C22H21FN+ 1 318.1653 2.25
  320.1443 C24H18N+ 2 320.1434 2.92
  336.1745 C22H23FNO+ 3 336.1758 -3.89
  344.1428 C23H19FNO+ 3 344.1445 -4.97
  362.1553 C26H20NO+ 2 362.1539 3.73
  380.1664 C23H23FNO3+ 2 380.1656 1.98
  406.1811 C25H25FNO3+ 2 406.1813 -0.59
  422.2135 C26H29FNO3+ 3 422.2126 2.09
  440.2236 C26H31FNO4+ 3 440.2232 1.08
  466.2025 C27H29FNO5+ 3 466.2024 0.11
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  79.0542 5877.1 14
  83.0491 3934.3 9
  92.0495 4181.3 10
  120.0444 12793.1 30
  238.1027 34853.2 83
  249.0946 27885.4 66
  250.1027 416130.5 999
  252.1175 6934.4 16
  262.1027 24683.2 59
  264.0821 5558 13
  264.1187 6434.2 15
  276.0826 15791.7 37
  276.1183 144144.3 346
  277.1257 6254.6 15
  279.1426 5512.6 13
  280.1504 13612.5 32
  290.1331 11405.5 27
  292.1497 140312.1 336
  294.1285 4056.9 9
  294.1651 13848.2 33
  302.1343 17766.4 42
  306.1287 18546.2 44
  316.1511 5210.9 12
  318.1278 7691.6 18
  318.166 24181.5 58
  320.1443 20902.6 50
  336.1745 9353.2 22
  344.1428 7380.1 17
  362.1553 55136.4 132
  380.1664 47505.9 114
  406.1811 7705.2 18
  422.2135 12073.9 28
  440.2236 20125.2 48
  466.2025 21976.8 52
//