MassBank Record: SM855853



 Pravastatin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure


ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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$LINK: CHEMSPIDER 49398
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE 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 //