ACCESSION: MSBNK-CASMI_2016-SM855853
RECORD_TITLE: Pravastatin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 8558

CH$NAME: Pravastatin
CH$NAME: (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₃H₃₆O₇
CH$EXACT_MASS: 424.24610
CH$SMILES: CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H]12
CH$IUPAC: InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1
CH$LINK: CAS 81093-37-0
CH$LINK: CHEBI 63618
CH$LINK: KEGG D08410
CH$LINK: PUBCHEM CID:54687
CH$LINK: INCHIKEY TUZYXOIXSAXUGO-PZAWKZKUSA-N
CH$LINK: CHEMSPIDER 49398
CH$LINK: COMPTOX DTXSID6023498

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.829 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 423.2387
MS$FOCUSED_ION: PRECURSOR_M/Z 423.2388
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 2.3.1

PK$SPLASH: splash10-00di-0607900000-e57e263ad3f74bfda195
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  127.0065 C8HNO- 1 127.0064 1.37
  129.0037 CH5O7- 1 129.0041 -3.26
  141.071 C11H9- 1 141.071 -0.04
  142.0117 C2H6O7- 1 142.0119 -1.28
  143.0867 C11H11- 1 143.0866 0.42
  146.1521 C5H22O4- 1 146.1524 -1.63
  155.038 C10H5NO- 1 155.0377 1.99
  157.0352 C3H9O7- 1 157.0354 -0.97
  157.0539 C10H7NO- 1 157.0533 3.74
  158.0431 C3H10O7- 1 158.0432 -0.52
  159.0508 C3H11O7- 1 159.051 -1.12
  161.0968 C11H13O- 1 161.0972 -2.38
  165.071 C13H9- 1 165.071 -0.02
  171.1182 C13H15- 1 171.1179 1.85
  177.071 C14H9- 1 177.071 0.05
  179.0866 C14H11- 1 179.0866 0.08
  180.0579 C13H8O- 1 180.0581 -0.92
  180.0905 C9H12N2O2- 1 180.0904 0.44
  187.0459 C4H11O8- 1 187.0459 -0.18
  187.0647 C11H9NO2- 1 187.0639 4.43
  193.0657 C14H9O- 1 193.0659 -0.82
  195.0815 C14H11O- 1 195.0815 -0.18
  197.0973 C14H13O- 1 197.0972 0.6
  199.1128 C14H15O- 1 199.1128 -0.4
  216.0816 C16H10N- 1 216.0819 -1.26
  223.0774 C15H11O2- 1 223.0765 4.39
  252.0074 C14H4O5- 1 252.0064 3.73
  267.1389 C18H19O2- 1 267.1391 -0.43
  270.1161 C19H14N2- 1 270.1162 -0.67
  272.1447 C20H18N- 1 272.1445 0.66
  276.1545 C8H24N2O8- 1 276.1538 2.35
  284.13 C17H18NO3- 1 284.1292 2.85
  285.1499 C18H21O3- 1 285.1496 0.96
  293.0663 C14H13O7- 1 293.0667 -1.44
  299.1552 C21H19N2- 1 299.1554 -0.67
  303.1602 C18H23O4- 1 303.1602 0.18
  321.1707 C18H25O5- 1 321.1707 -0.02
  322.1061 C16H18O7- 1 322.1058 0.84
  337.1289 C17H21O7- 1 337.1293 -1.03
  365.1357 C17H21N2O7- 1 365.1354 0.66
  387.2193 C23H31O5- 1 387.2177 4.18
  395.1444 C18H23N2O8- 1 395.146 -4.11
  405.2269 C23H33O6- 1 405.2283 -3.48
  423.239 C23H35O7- 1 423.2388 0.47
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  127.0065 83693.6 20
  129.0037 1103338.2 270
  141.071 191674.7 47
  142.0117 5451.4 1
  143.0867 28921.2 7
  146.1521 4604.6 1
  155.038 8380.2 2
  157.0352 145847.9 35
  157.0539 22546.3 5
  158.0431 25407.9 6
  159.0508 562938 138
  161.0968 7457.3 1
  165.071 11011.9 2
  171.1182 8677.3 2
  177.071 6756.2 1
  179.0866 545118.4 133
  180.0579 6861.4 1
  180.0905 32057.6 7
  187.0459 17112.9 4
  187.0647 18069 4
  193.0657 40915.4 10
  195.0815 109311.8 26
  197.0973 6885.6 1
  199.1128 80919.5 19
  216.0816 4876.5 1
  223.0774 5100.4 1
  252.0074 4313.3 1
  267.1389 10852.3 2
  270.1161 6981.5 1
  272.1447 45091.6 11
  276.1545 4476.9 1
  284.13 6188 1
  285.1499 38087.9 9
  293.0663 37894.1 9
  299.1552 23294.5 5
  303.1602 1122698.8 275
  321.1707 2132549 522
  322.1061 25153.8 6
  337.1289 110214 27
  365.1357 23785.5 5
  387.2193 4921.2 1
  395.1444 31272.4 7
  405.2269 11024.4 2
  423.239 4073733.8 999
//