MassBank Record: SM851803



 Efavirenz; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM851803
RECORD_TITLE: Efavirenz; 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 standard compound
COMMENT: INTERNAL_ID 8518

CH$NAME: Efavirenz CH$NAME: (4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H9ClF3NO2 CH$EXACT_MASS: 315.02739 CH$SMILES: FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1 CH$IUPAC: InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1 CH$LINK: CAS 154598-52-4 CH$LINK: CHEBI 119486 CH$LINK: KEGG C08088 CH$LINK: PUBCHEM CID:64139 CH$LINK: INCHIKEY XPOQHMRABVBWPR-ZDUSSCGKSA-N CH$LINK: CHEMSPIDER 57715
AC$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 POSITIVE 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$CHROMATOGRAPHY: RETENTION_TIME 12.374 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 316.0345 MS$FOCUSED_ION: PRECURSOR_M/Z 316.0347 MS$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: splash10-0giu-1290000000-c402be3d2864520be5fb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0153 C4H2+ 1 50.0151 3.63 51.0232 C4H3+ 1 51.0229 4.79 53.0388 C4H5+ 1 53.0386 4.34 81.0336 C5H5O+ 2 81.0335 1.23 138.0277 C8H4F2+ 1 138.0276 1.17 141.0699 C11H9+ 1 141.0699 0.49 142.0776 C11H10+ 1 142.0777 -0.74 151.0184 C8H6ClN+ 3 151.0183 0.54 154.065 C11H8N+ 1 154.0651 -0.52 164.0261 C9H7ClN+ 3 164.0262 -0.61 166.0651 C12H8N+ 1 166.0651 -0.23 167.073 C12H9N+ 1 167.073 0.43 168.0808 C12H10N+ 1 168.0808 0.18 170.0527 C12H7F+ 1 170.0526 0.42 174.0104 C10H5ClN+ 3 174.0105 -0.64 175.0184 C10H6ClN+ 3 175.0183 0.69 177.057 C13H7N+ 1 177.0573 -1.81 182.0168 C9H6ClFN+ 3 182.0167 0.34 182.0338 C10H5F3+ 1 182.0338 0.19 183.9957 C11HFO2+ 3 183.9955 0.91 184.9963 C9H4ClF2+ 1 184.9964 -0.34 185.0448 C9H6F3N+ 1 185.0447 0.59 185.0637 C12H8FN+ 1 185.0635 0.76 188.0262 C11H7ClN+ 3 188.0262 0.07 189.0384 C11H5F2N+ 1 189.0385 -0.19 192.0013 C10H4ClFN+ 4 192.0011 1.05 195.048 C13H6FN+ 1 195.0479 0.6 196.0561 C13H7FN+ 2 196.0557 2.17 197.0637 C13H8FN+ 1 197.0635 0.71 198.0525 C10H7F3N+ 1 198.0525 0.11 198.0711 C13H9FN+ 1 198.0714 -1.28 200.0073 C9H5ClF2N+ 3 200.0073 0.07 200.0263 C12H7ClN+ 3 200.0262 0.83 201.034 C12H8ClN+ 2 201.034 0.24 202.0417 C12H9ClN+ 2 202.0418 -0.34 203.0497 C12H10ClN+ 2 203.0496 0.13 204.0015 C11H2F2O2+ 4 204.0017 -1.08 206.0165 C14H3FO+ 3 206.0162 1.11 206.0412 C11H6F2NO+ 1 206.0412 0.21 208.0375 C11H5F3N+ 1 208.0369 2.95 209.0446 C11H6F3N+ 1 209.0447 -0.4 210.0115 C10H6ClFNO+ 3 210.0116 -0.87 212.0073 C10H5ClF2N+ 3 212.0073 0.11 212.0168 C3H8ClF3N2O3+ 2 212.017 -1.15 214.0464 C13H6F2N+ 1 214.0463 0.34 215.0542 C13H7F2N+ 2 215.0541 0.5 216.0368 C11H4F2N3+ 2 216.0368 -0.09 216.062 C13H8F2N+ 2 216.0619 0.38 217.0699 C13H9F2N+ 2 217.0698 0.48 218.0367 C12H9ClNO+ 1 218.0367 0.01 219.0247 C12H7ClFN+ 3 219.0246 0.58 220.0136 C9H6ClF3N+ 2 220.0135 0.39 220.0322 C12H8ClFN+ 2 220.0324 -0.99 222.0526 C12H7F3N+ 1 222.0525 0.2 223.0426 C14H6FNO+ 1 223.0428 -1.03 224.0073 C11H5ClF2N+ 4 224.0073 0.17 226.0233 C11H5F3O2+ 4 226.0236 -1.2 228.0213 C13H7ClNO+ 2 228.0211 1.04 229.029 C13H8ClNO+ 2 229.0289 0.53 230.0169 C13H6ClFN+ 3 230.0167 0.61 230.0356 C13H9ClNO+ 1 230.0367 -4.69 231.025 C13H5F2O2+ 3 231.0252 -0.95 232.0138 C10H6ClF3N+ 2 232.0135 0.97 232.0321 C13H8ClFN+ 2 232.0324 -1.26 235.0603 C13H8F3N+ 1 235.0603 0.03 236.0683 C13H9F3N+ 1 236.0682 0.64 237.0153 C12H6ClF2N+ 3 237.0151 0.72 237.0761 C13H10F3N+ 1 237.076 0.27 239.0308 C12H8ClF2N+ 3 239.0308 -0.13 243.049 C14H7F2NO+ 2 243.049 -0.15 244.0137 C11H6ClF3N+ 2 244.0135 0.51 247.0397 C13H10ClNO2+ 1 247.0395 1 248.0269 C13H8ClFNO+ 1 248.0273 -1.51 250.0231 C13H7ClF2N+ 3 250.023 0.36 251.0305 C13H8ClF2N+ 2 251.0308 -1.19 252.0387 C13H9ClF2N+ 3 252.0386 0.29 256.0132 C12H6ClF3N+ 1 256.0135 -1.46 257.0211 C12H7ClF3N+ 1 257.0214 -0.89 258.0114 C14H6ClFNO+ 1 258.0116 -0.83 263.0552 C14H8F3NO+ 1 263.0552 -0.05 270.0291 C13H8ClF3N+ 1 270.0292 -0.2 272.0449 C13H10ClF3N+ 1 272.0448 0.41 276.0226 C14H8ClFNO2+ 1 276.0222 1.38 278.018 C14H7ClF2NO+ 2 278.0179 0.3 296.0288 C14H9ClF2NO2+ 1 296.0284 1.13 298.0243 C14H8ClF3NO+ 1 298.0241 0.74 316.0349 C14H10ClF3NO2+ 1 316.0347 0.6 PK$NUM_PEAK: 87 PK$PEAK: m/z int. rel.int. 50.0153 24999.9 2 51.0232 273264.7 23 53.0388 7054372.5 610 81.0336 94038.5 8 138.0277 35087 3 141.0699 24860.2 2 142.0776 39657.3 3 151.0184 274284 23 154.065 93490.9 8 164.0261 247430.3 21 166.0651 238779.7 20 167.073 1575250.6 136 168.0808 8447915 730 170.0527 90388.4 7 174.0104 92635.3 8 175.0184 196438.3 16 177.057 38560.6 3 182.0168 80197.9 6 182.0338 35482.4 3 183.9957 32332.9 2 184.9963 25269.6 2 185.0448 432550.7 37 185.0637 114402.5 9 188.0262 1466490.8 126 189.0384 622866.6 53 192.0013 167295.5 14 195.048 144660.7 12 196.0561 86784.7 7 197.0637 461447.5 39 198.0525 94314 8 198.0711 91800 7 200.0073 243081.7 21 200.0263 45456.7 3 201.034 1904754.2 164 202.0417 1829404 158 203.0497 2723566.2 235 204.0015 37526.2 3 206.0165 50179.2 4 206.0412 98447.3 8 208.0375 30283.1 2 209.0446 286308.8 24 210.0115 98926.6 8 212.0073 811677.4 70 212.0168 43962.5 3 214.0464 29227.1 2 215.0542 473209.8 40 216.0368 43460.6 3 216.062 806276.8 69 217.0699 1091323.2 94 218.0367 36102.8 3 219.0247 185275 16 220.0136 1092442.9 94 220.0322 89186.9 7 222.0526 1966509.5 170 223.0426 52004.9 4 224.0073 4918920 425 226.0233 24032.4 2 228.0213 54726.3 4 229.029 298418 25 230.0169 512667.5 44 230.0356 26390.4 2 231.025 29329.5 2 232.0138 5543670 479 232.0321 3025969.2 261 235.0603 567256.1 49 236.0683 1649777.4 142 237.0153 685550.9 59 237.0761 3741606.5 323 239.0308 126745.8 10 243.049 43403.9 3 244.0137 11550640 999 247.0397 106672.5 9 248.0269 94444.6 8 250.0231 2194329 189 251.0305 28542.5 2 252.0387 1891144 163 256.0132 97196.8 8 257.0211 312910.7 27 258.0114 149734.1 12 263.0552 169994.4 14 270.0291 806765.2 69 272.0449 4261467.5 368 276.0226 93703.1 8 278.018 1080645.4 93 296.0288 125060.2 10 298.0243 846576.9 73 316.0349 3849261 332 //