ACCESSION: MSBNK-Athens_Univ-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
//
