MassBank Record: EQ371904



 7-amino-flunitrazepam; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ371904
RECORD_TITLE: 7-amino-flunitrazepam; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Schymanski EDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Singer HDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3719

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: 283.11209 CH$SMILES: CN1C(=O)CN=C(C2=C1C=CC(=C2)N)C3=CC=CC=C3F CH$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 92294 CH$LINK: INCHIKEY LTCDLGUFORGHGY-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 83325
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 4.9 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 284.1182 MS$FOCUSED_ION: PRECURSOR_M/Z 284.1194 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 1.9.6
PK$SPLASH: splash10-002r-0890000000-098f9c84e37e79744dc3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0286 C2H4NO+ 1 58.0287 -2.07 68.0493 C4H6N+ 1 68.0495 -2.73 77.0382 CH4FN3+ 1 77.0384 -2.42 79.054 CH6FN3+ 2 79.054 -0.09 80.0493 C5H6N+ 1 80.0495 -1.94 92.0493 C6H6N+ 1 92.0495 -1.69 93.0572 C6H7N+ 1 93.0573 -1.51 94.065 C6H8N+ 1 94.0651 -1.55 95.0602 C5H7N2+ 1 95.0604 -1.84 96.0679 C5H8N2+ 1 96.0682 -3.12 104.0492 C7H6N+ 1 104.0495 -2.46 105.0446 C6H5N2+ 1 105.0447 -1.57 105.0571 C7H7N+ 1 105.0573 -2.1 106.0649 C7H8N+ 1 106.0651 -1.84 107.0601 C6H7N2+ 1 107.0604 -2.19 107.0727 C7H9N+ 1 107.073 -1.87 108.0806 C7H10N+ 1 108.0808 -2 109.0447 C7H6F+ 1 109.0448 -1.42 116.0494 C8H6N+ 1 116.0495 -0.65 117.0572 C8H7N+ 1 117.0573 -1.2 118.0649 C8H8N+ 1 118.0651 -1.66 119.0601 C7H7N2+ 1 119.0604 -2.05 119.0727 C8H9N+ 1 119.073 -2.02 120.0443 C7H6NO+ 1 120.0444 -1.08 120.068 C7H8N2+ 1 120.0682 -1.41 121.0758 C7H9N2+ 1 121.076 -1.61 122.0399 C7H5FN+ 1 122.0401 -1.67 123.0238 C7H4FO+ 1 123.0241 -1.95 124.0554 C7H7FN+ 1 124.0557 -2.61 130.0399 C7H4N3+ 1 130.04 -0.33 131.0602 C8H7N2+ 1 131.0604 -1.33 132.0442 C8H6NO+ 1 132.0444 -1.59 132.068 C8H8N2+ 1 132.0682 -1.81 133.0758 C8H9N2+ 1 133.076 -1.61 134.0398 C8H5FN+ 1 134.0401 -1.67 134.0599 C8H8NO+ 1 134.06 -0.82 134.0835 C8H10N2+ 1 134.0838 -2.38 135.0914 C8H11N2+ 1 135.0917 -2.11 136.0556 C8H7FN+ 1 136.0557 -0.98 143.0602 C9H7N2+ 1 143.0604 -1.29 144.0555 C8H6N3+ 1 144.0556 -1.21 145.0758 C9H9N2+ 1 145.076 -1.41 146.0598 C9H8NO+ 1 146.06 -1.58 146.071 C8H8N3+ 1 146.0713 -1.6 146.0834 C9H10N2+ 1 146.0838 -3.01 147.0676 C9H9NO+ 1 147.0679 -1.74 147.0789 C8H9N3+ 1 147.0791 -1.56 148.0628 C8H8N2O+ 1 148.0631 -1.79 149.0707 C8H9N2O+ 1 149.0709 -1.54 153.0697 C7H8FN3+ 2 153.0697 0.15 158.0711 C9H8N3+ 1 158.0713 -1.29 160.0866 C9H10N3+ 1 160.0869 -2.02 161.0635 C10H8FN+ 1 161.0635 -0.37 161.0706 C9H9N2O+ 1 161.0709 -2.23 161.0944 C9H11N3+ 1 161.0947 -2.17 162.0349 C9H5FNO+ 1 162.035 -0.73 162.0784 C9H10N2O+ 1 162.0788 -2.56 163.0863 C9H11N2O+ 1 163.0866 -1.77 165.0696 C8H8FN3+ 2 165.0697 -0.53 166.0649 C12H8N+ 1 166.0651 -1.6 167.0726 C12H9N+ 1 167.073 -2.28 168.0805 C12H10N+ 1 168.0808 -1.4 174.0711 C11H9FN+ 1 174.0714 -1.46 178.0651 C13H8N+ 1 178.0651 -0.2 180.0805 C13H10N+ 1 180.0808 -1.75 181.0881 C13H11N+ 1 181.0886 -2.65 183.0602 C13H8F+ 1 183.0605 -1.5 185.0631 C12H8FN+ 1 185.0635 -2.59 186.0706 C12H9FN+ 1 186.0714 -4.11 187.0792 C12H10FN+ 1 187.0792 -0.1 188.0866 C12H11FN+ 1 188.087 -2.2 190.0651 C14H8N+ 1 190.0651 -0.08 192.0675 C13H8N2+ 1 192.0682 -3.59 192.0804 C14H10N+ 1 192.0808 -1.9 193.0753 C13H9N2+ 1 193.076 -3.55 194.0834 C13H10N2+ 1 194.0838 -2.52 195.0914 C13H11N2+ 1 195.0917 -1.41 198.071 C13H9FN+ 1 198.0714 -1.74 199.0789 C13H10FN+ 1 199.0792 -1.3 200.0867 C13H11FN+ 1 200.087 -1.52 205.0759 C14H9N2+ 1 205.076 -0.75 206.0836 C14H10N2+ 1 206.0838 -1.16 207.0914 C14H11N2+ 1 207.0917 -1.33 208.0992 C14H12N2+ 1 208.0995 -1.3 209.0634 C14H8FN+ 1 209.0635 -0.62 209.107 C14H13N2+ 1 209.1073 -1.36 210.0711 C14H9FN+ 1 210.0714 -1.3 211.0788 C14H10FN+ 1 211.0792 -1.56 212.0739 C13H9FN2+ 1 212.0744 -2.35 212.0866 C14H11FN+ 1 212.087 -1.95 213.0818 C13H10FN2+ 1 213.0823 -2.17 214.066 C13H9FNO+ 2 214.0663 -1.21 215.0977 C13H12FN2+ 1 215.0979 -1.04 219.0914 C15H11N2+ 1 219.0917 -1.35 220.0865 C14H10N3+ 1 220.0869 -1.79 220.0989 C15H12N2+ 1 220.0995 -2.73 221.0943 C14H11N3+ 1 221.0947 -1.8 222.0709 C15H9FN+ 1 222.0714 -1.86 222.102 C14H12N3+ 1 222.1026 -2.36 223.066 C14H8FN2+ 1 223.0666 -2.88 224.0741 C14H9FN2+ 1 224.0744 -1.28 225.0819 C14H10FN2+ 1 225.0823 -1.52 226.0898 C14H11FN2+ 1 226.0901 -1.41 227.0976 C14H12FN2+ 1 227.0979 -1.51 228.0817 C14H11FNO+ 1 228.0819 -1 229.1132 C14H14FN2+ 1 229.1136 -1.45 234.1021 C15H12N3+ 1 234.1026 -2.02 235.11 C15H13N3+ 1 235.1104 -1.78 236.1179 C15H14N3+ 1 236.1182 -1.5 237.0822 C15H10FN2+ 1 237.0823 -0.43 237.1019 C15H13N2O+ 1 237.1022 -1.31 238.0769 C14H9FN3+ 1 238.0775 -2.36 238.0895 C15H11FN2+ 1 238.0901 -2.47 239.085 C14H10FN3+ 1 239.0853 -1.33 239.0974 C15H12FN2+ 1 239.0979 -2.23 240.0927 C14H11FN3+ 1 240.0932 -1.92 240.1052 C15H13FN2+ 1 240.1057 -2.2 241.1006 C14H12FN3+ 1 241.101 -1.52 242.0846 C14H11FN2O+ 1 242.085 -1.46 242.1079 C14H13FN3+ 1 242.1088 -3.81 247.0861 C16H11N2O+ 1 247.0866 -2.06 249.0894 C15H11N3O+ 1 249.0897 -0.9 250.0972 C15H12N3O+ 1 250.0975 -1.19 254.0846 C15H11FN2O+ 1 254.085 -1.43 254.1083 C15H13FN3+ 1 254.1088 -1.82 255.0926 C15H12FN2O+ 1 255.0928 -0.77 255.116 C15H14FN3+ 1 255.1166 -2.54 256.124 C15H15FN3+ 1 256.1245 -1.8 264.1127 C16H14N3O+ 1 264.1131 -1.58 268.0877 C15H11FN3O+ 1 268.0881 -1.44 269.0955 C15H12FN3O+ 1 269.0959 -1.38 284.1189 C16H15FN3O+ 1 284.1194 -1.61 PK$NUM_PEAK: 132 PK$PEAK: m/z int. rel.int. 58.0286 1045315.9 5 68.0493 570546.2 2 77.0382 360423.5 1 79.054 1083102.6 5 80.0493 723835.6 3 92.0493 715521.4 3 93.0572 6054120 30 94.065 8746579 43 95.0602 554528.3 2 96.0679 493704 2 104.0492 2770998.2 13 105.0446 376175.6 1 105.0571 1361604.4 6 106.0649 10086198 50 107.0601 568243.9 2 107.0727 10648598 53 108.0806 8521424 42 109.0447 4059949 20 116.0494 943963.7 4 117.0572 1202463 6 118.0649 2187057.5 10 119.0601 1884553.2 9 119.0727 480846.3 2 120.0443 947631.9 4 120.068 5403667 26 121.0758 5176150 25 122.0399 4871522.5 24 123.0238 10712982 53 124.0554 548375.1 2 130.0399 802296 4 131.0602 15848112 79 132.0442 3139833.8 15 132.068 4470357.5 22 133.0758 8541985 42 134.0398 2396821.2 11 134.0599 1434339.9 7 134.0835 818610.2 4 135.0914 200126352 999 136.0556 1433128.4 7 143.0602 682887.2 3 144.0555 427273.4 2 145.0758 1079508.2 5 146.0598 5420071.5 27 146.071 4994707.5 24 146.0834 748261.9 3 147.0676 483965.7 2 147.0789 4167905.8 20 148.0628 37151580 185 149.0707 2348379.2 11 153.0697 505212.8 2 158.0711 2010053.2 10 160.0866 5094135.5 25 161.0635 1789080.2 8 161.0706 13722063 68 161.0944 2636302.5 13 162.0349 714707.5 3 162.0784 702588.5 3 163.0863 9849234 49 165.0696 472928.1 2 166.0649 425066.5 2 167.0726 611139.6 3 168.0805 860347.7 4 174.0711 930638.9 4 178.0651 629342.1 3 180.0805 7675127.5 38 181.0881 2038999.8 10 183.0602 4313894 21 185.0631 615612.7 3 186.0706 396623.3 1 187.0792 1241828.8 6 188.0866 689879.8 3 190.0651 1051983.1 5 192.0675 379154.2 1 192.0804 690971.3 3 193.0753 750085.8 3 194.0834 742457.7 3 195.0914 8794011 43 198.071 4190008.5 20 199.0789 222090.9 1 200.0867 4566433.5 22 205.0759 1711924.5 8 206.0836 6509391 32 207.0914 22674204 113 208.0992 14661424 73 209.0634 1387394.8 6 209.107 5047328 25 210.0711 14044701 70 211.0788 12699843 63 212.0739 773283.3 3 212.0866 1396682.4 6 213.0818 584546.1 2 214.066 635625.5 3 215.0977 13815812 68 219.0914 5117230.5 25 220.0865 2960844 14 220.0989 1287987.1 6 221.0943 4370247.5 21 222.0709 469301 2 222.102 335497.3 1 223.066 365552.4 1 224.0741 1404423.1 7 225.0819 7274808.5 36 226.0898 67126800 335 227.0976 71718328 358 228.0817 1707485.8 8 229.1132 5897384 29 234.1021 2510503.2 12 235.11 684993.4 3 236.1179 23416438 116 237.0822 356292.3 1 237.1019 568114.2 2 238.0769 1445251.8 7 238.0895 569068.8 2 239.085 522495.7 2 239.0974 3893070.2 19 240.0927 34917784 174 240.1052 6904531.5 34 241.1006 14764904 73 242.0846 355692.6 1 242.1079 809049.1 4 247.0861 607876.2 3 249.0894 1640617.9 8 250.0972 366179.8 1 254.0846 1400361.1 6 254.1083 16185630 80 255.0926 1828702.9 9 255.116 2745649.5 13 256.124 21826754 108 264.1127 6769208.5 33 268.0877 1423812.9 7 269.0955 1091230.2 5 284.1189 27068912 135 //