MassBank Record: AU157006

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Alprazolam; LC-ESI-QTOF; MS2; CE: RAMP 21.8-32.7 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU157006
RECORD_TITLE: Alprazolam; LC-ESI-QTOF; MS2; CE: RAMP 21.8-32.7 eV; R=35000; [M+H]+
DATE: 2016.02.29
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1570

CH$NAME: Alprazolam CH$NAME: 8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C17H13ClN4 CH$EXACT_MASS: 308.0828741 CH$SMILES: Cc1nnc2n1-c3ccc(cc3C(=NC2)c4ccccc4)Cl CH$IUPAC: InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3 CH$LINK: CAS 28981-97-7 CH$LINK: CHEBI 2611 CH$LINK: KEGG D00225 CH$LINK: PUBCHEM CID:2118 CH$LINK: INCHIKEY VREFGVBLTWBCJP-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2034 CH$LINK: COMPTOX DTXSID4022577
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY RAMP 21.8-32.7 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 8.396 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 278.191 MS$FOCUSED_ION: PRECURSOR_M/Z 309.0902 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-0a59-0079000000-e4c35fb4df41aa5cc62e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 131.0595 C8H7N2+ 2 131.0604 -6.68 138.01 C7H5ClN+ 2 138.0105 -3.47 165.0206 C8H6ClN2+ 2 165.0214 -4.94 167.0185 C8H6[37]ClN2+ 1 167.019 -3.03 171.0783 C10H9N3+ 2 171.0791 -4.86 172.0862 C10H10N3+ 1 172.0869 -4.26 204.08 C15H10N+ 1 204.0808 -3.85 205.0759 C14H9N2+ 2 205.076 -0.81 206.0477 C10H9ClN3+ 1 206.048 -1.15 206.0796 C13[13]CH9N2+ 1 206.0799 -1.56 208.0449 C10H9[37]ClN3+ 1 208.0455 -3.06 216.0682 C15H8N2+ 2 216.0682 0.14 224.0261 C14H7ClN+ 2 224.0262 -0.22 226.0419 C14H9ClN+ 2 226.0418 0.51 227.0495 C14H10ClN+ 2 227.0496 -0.71 233.0942 C15H11N3+ 1 233.0947 -2.49 240.0515 C16H6N3+ 2 240.0556 -16.98 241.0526 C14H10ClN2+ 2 241.0527 -0.26 243.0498 C14H10[37]ClN2+ 1 243.0503 -1.97 245.1069 C17H13N2+ 1 245.1073 -1.71 251.0373 C15H8ClN2+ 2 251.0371 1.17 252.0425 C14[13]CH8ClN2+ 1 252.041 6.31 253.0345 C15H8[37]ClN2+ 1 253.0347 -0.46 255.068 C15H12ClN2+ 2 255.0684 -1.55 257.0647 C15H12[37]ClN2+ 1 257.066 -4.68 274.1218 C17H14N4+ 1 274.1213 1.83 275.1251 C16[13]CH14N4+ 1 275.1252 -0.28 280.0645 C16H11ClN3+ 1 280.0636 3.08 281.0721 C16H12ClN3+ 1 281.0714 2.43 282.0755 C15[13]CH12ClN3+ 1 282.0753 0.49 283.0695 C16H12[37]ClN3+ 1 283.069 1.57 308.0827 C17H13ClN4+ 1 308.0823 1.36 309.091 C17H14ClN4+ 1 309.0902 2.63 310.094 C16[13]CH14ClN4+ 1 310.0941 -0.21 311.0886 C17H14[37]ClN4+ 1 311.0877 2.83 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 131.0595 3128 5 138.01 6924 11 165.0206 15952 27 167.0185 4228 7 171.0783 3396 5 172.0862 5772 9 204.08 4960 8 205.0759 25804 44 206.0477 12824 21 206.0796 4012 6 208.0449 3092 5 216.0682 3196 5 224.0261 5816 9 226.0419 5700 9 227.0495 7632 13 233.0942 3144 5 240.0515 5076 8 241.0526 28220 48 243.0498 5968 10 245.1069 6348 10 251.0373 16184 27 252.0425 3344 5 253.0345 3828 6 255.068 10360 17 257.0647 3256 5 274.1218 70908 121 275.1251 11684 20 280.0645 9088 15 281.0721 306252 524 282.0755 61108 104 283.0695 79680 136 308.0827 4152 7 309.091 583060 999 310.094 108060 185 311.0886 149980 256 //