ACCESSION: MSBNK-Athens_Univ-AU159603
RECORD_TITLE: 7-amino-flunitrazepam; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.07
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1596
CH$NAME: 7-amino-flunitrazepam
CH$NAME: 7-Aminoflunitrazepam
CH$NAME: 7-amino-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H14FN3O
CH$EXACT_MASS: 283.1120903
CH$SMILES: CN1C2=CC=C(N)C=C2C(=NCC1=O)C1=CC=CC=C1F
CH$IUPAC: InChI=1S/C16H14FN3O/c1-20-14-7-6-10(18)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)17/h2-8H,9,18H2,1H3
CH$LINK: CAS
34084-50-9
CH$LINK: PUBCHEM
CID:92294
CH$LINK: INCHIKEY
LTCDLGUFORGHGY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
83325
CH$LINK: COMPTOX
DTXSID40187682
AC$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 30 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$CHROMATOGRAPHY: RETENTION_TIME 5.3 min
AC$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 284.119
MS$FOCUSED_ION: PRECURSOR_M/Z 284.1194
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-001r-0390000000-f2f1b93ac84995b43d88
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
120.0671 C7H8N2+ 2 120.0682 -9.49
121.0751 C7H9N2+ 2 121.076 -7.54
122.0389 C7H5FN+ 1 122.0401 -9.68
132.0668 C8H8N2+ 2 132.0682 -10.54
133.0749 C8H9N2+ 2 133.076 -8.27
135.0908 C8H11N2+ 2 135.0917 -6.13
136.0938 C7[13]CH11N2+ 1 136.0946 -5.88
146.0698 C8H8N3+ 3 146.0713 -9.95
147.0775 C8H9N3+ 3 147.0791 -10.83
148.0621 C8H8N2O+ 1 148.0631 -6.73
149.0657 C7[13]CH8N2O+ 1 149.067 -8.51
160.0854 C9H10N3+ 3 160.0869 -9.47
161.0934 C9H11N3+ 3 161.0947 -8.67
163.0854 C9H11N2O+ 1 163.0866 -7.43
164.0878 C8[13]CH11N2O+ 1 164.0905 -16.38
180.0796 C13H10N+ 2 180.0808 -6.35
183.0597 C13H8F+ 1 183.0605 -4.17
198.0701 C13H9FN+ 2 198.0714 -6.15
200.0863 C13H11FN+ 2 200.087 -3.61
206.0823 C14H10N2+ 2 206.0838 -7.36
227.097 C14H12FN2+ 1 227.0979 -3.92
228.1002 C12H12N4O+ 3 228.1006 -1.71
236.1176 C15H14N3+ 2 236.1182 -2.57
241.0997 C14H12FN3+ 2 241.101 -5.38
256.1239 C15H15FN3+ 1 256.1245 -2.11
257.1268 C14[13]CH15FN3+ 1 257.1274 -2.33
264.1125 C16H14N3O+ 1 264.1131 -2.32
284.1198 C16H15FN3O+ 1 284.1194 1.51
285.1225 C15[13]CH15FNO3+ 1 285.1224 0.35
286.1252 C14[13]C2H15FNO3+ 1 286.1252 0
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
120.0671 4848 5
121.0751 4604 5
122.0389 4612 5
132.0668 4708 5
133.0749 8388 9
135.0908 428452 489
136.0938 29040 33
146.0698 7192 8
147.0775 6956 7
148.0621 72148 82
149.0657 6112 6
160.0854 7672 8
161.0934 6152 7
163.0854 55328 63
164.0878 4852 5
180.0796 6456 7
183.0597 4468 5
198.0701 5392 6
200.0863 5700 6
206.0823 5980 6
227.097 311680 356
228.1002 36060 41
236.1176 83080 94
241.0997 41680 47
256.1239 178416 204
257.1268 25656 29
264.1125 47332 54
284.1198 873672 999
285.1225 109952 125
286.1252 7400 8
//
