ACCESSION: MSBNK-Eawag-EQ371903
RECORD_TITLE: 7-amino-flunitrazepam; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, 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
CID:92294
CH$LINK: INCHIKEY
LTCDLGUFORGHGY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
83325
CH$LINK: COMPTOX
DTXSID40187682
AC$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 45 (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: splash10-001r-0390000000-ba0a4d36fa4bd4fdff7d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
93.0571 C6H7N+ 1 93.0573 -2.59
94.0649 C6H8N+ 1 94.0651 -1.87
106.0649 C7H8N+ 1 106.0651 -1.75
107.0728 C7H9N+ 1 107.073 -1.22
108.0806 C7H10N+ 1 108.0808 -1.72
109.0446 C7H6F+ 1 109.0448 -1.7
120.0443 C7H6NO+ 1 120.0444 -1.17
120.068 C7H8N2+ 1 120.0682 -1.33
121.0759 C7H9N2+ 1 121.076 -1.44
122.0399 C7H5FN+ 1 122.0401 -1.67
123.0238 C7H4FO+ 1 123.0241 -1.95
124.0556 C7H7FN+ 1 124.0557 -0.68
131.0602 C8H7N2+ 1 131.0604 -1.49
132.0442 C8H6NO+ 1 132.0444 -1.59
132.0678 C8H8N2+ 1 132.0682 -2.72
133.0758 C8H9N2+ 1 133.076 -1.39
134.0398 C8H5FN+ 1 134.0401 -1.74
135.0914 C8H11N2+ 1 135.0917 -2.11
136.0555 C8H7FN+ 1 136.0557 -1.57
145.0757 C9H9N2+ 1 145.076 -2.31
146.0598 C9H8NO+ 1 146.06 -1.78
146.0709 C8H8N3+ 1 146.0713 -2.7
146.0835 C9H10N2+ 1 146.0838 -2.46
147.0789 C8H9N3+ 1 147.0791 -1.56
148.0628 C8H8N2O+ 1 148.0631 -1.92
149.0707 C8H9N2O+ 1 149.0709 -1.54
160.0866 C9H10N3+ 1 160.0869 -1.96
161.0707 C9H9N2O+ 1 161.0709 -1.67
161.0943 C9H11N3+ 1 161.0947 -2.66
162.0348 C9H5FNO+ 1 162.035 -1.1
163.0863 C9H11N2O+ 1 163.0866 -1.77
180.0804 C13H10N+ 1 180.0808 -2.31
183.0599 C13H8F+ 1 183.0605 -3.25
195.0912 C13H11N2+ 1 195.0917 -2.23
198.0704 C13H9FN+ 1 198.0714 -4.82
200.0867 C13H11FN+ 1 200.087 -1.37
206.0837 C14H10N2+ 1 206.0838 -0.63
207.0914 C14H11N2+ 1 207.0917 -1.33
208.0992 C14H12N2+ 1 208.0995 -1.54
209.1072 C14H13N2+ 1 209.1073 -0.74
210.0711 C14H9FN+ 1 210.0714 -1.02
211.0789 C14H10FN+ 1 211.0792 -1.46
214.0661 C13H9FNO+ 2 214.0663 -0.88
215.0976 C13H12FN2+ 1 215.0979 -1.32
219.0912 C15H11N2+ 1 219.0917 -2.21
220.0863 C14H10N3+ 1 220.0869 -2.97
220.099 C15H12N2+ 1 220.0995 -2.09
221.0946 C14H11N3+ 1 221.0947 -0.67
225.0819 C14H10FN2+ 1 225.0823 -1.52
226.0897 C14H11FN2+ 1 226.0901 -1.49
227.0976 C14H12FN2+ 1 227.0979 -1.51
229.1132 C14H14FN2+ 1 229.1136 -1.54
234.1025 C15H12N3+ 1 234.1026 -0.44
236.1179 C15H14N3+ 1 236.1182 -1.58
237.1018 C15H13N2O+ 1 237.1022 -1.98
239.0974 C15H12FN2+ 1 239.0979 -2.27
240.0927 C14H11FN3+ 1 240.0932 -1.67
240.1053 C15H13FN2+ 1 240.1057 -1.57
241.1006 C14H12FN3+ 1 241.101 -1.69
242.1083 C14H13FN3+ 1 242.1088 -2.03
247.0865 C16H11N2O+ 1 247.0866 -0.36
249.0894 C15H11N3O+ 1 249.0897 -0.98
253.0766 C15H10FN2O+ 1 253.0772 -2.12
254.1083 C15H13FN3+ 1 254.1088 -1.86
255.0926 C15H12FN2O+ 1 255.0928 -0.85
255.1161 C15H14FN3+ 1 255.1166 -2.03
256.124 C15H15FN3+ 1 256.1245 -1.69
257.1078 C15H14FN2O+ 1 257.1085 -2.4
264.1127 C16H14N3O+ 1 264.1131 -1.7
268.0873 C15H11FN3O+ 1 268.0881 -2.82
269.0955 C15H12FN3O+ 1 269.0959 -1.49
284.1188 C16H15FN3O+ 1 284.1194 -1.96
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
93.0571 507877.6 1
94.0649 1506464.6 4
106.0649 1922496.6 5
107.0728 924334.9 2
108.0806 842228.8 2
109.0446 1098463.5 3
120.0443 384959.3 1
120.068 470430.6 1
121.0759 1812209.9 5
122.0399 2293038 7
123.0238 18471542 57
124.0556 346284.8 1
131.0602 3980271.5 12
132.0442 1961555.5 6
132.0678 598720.8 1
133.0758 2345331 7
134.0398 519826.8 1
135.0914 149487456 465
136.0555 496833.8 1
145.0757 736706.1 2
146.0598 5816799.5 18
146.0709 1388907 4
146.0835 386044.4 1
147.0789 2528672.8 7
148.0628 35164016 109
149.0707 451556.9 1
160.0866 2258962.2 7
161.0707 15286432 47
161.0943 2352167.5 7
162.0348 841123.4 2
163.0863 35075212 109
180.0804 1219024.4 3
183.0599 410834.6 1
195.0912 2575704.8 8
198.0704 664969.1 2
200.0867 956050.6 2
206.0837 994116 3
207.0914 11283223 35
208.0992 6002334 18
209.1072 1846593.2 5
210.0711 3139401 9
211.0789 2217679.2 6
214.0661 367066.2 1
215.0976 8119703 25
219.0912 1865432 5
220.0863 488504.2 1
220.099 371772.8 1
221.0946 680488.3 2
225.0819 4321009 13
226.0897 27045678 84
227.0976 85789776 267
229.1132 3433436 10
234.1025 591464.7 1
236.1179 37185564 115
237.1018 551201.2 1
239.0974 2912531.2 9
240.0927 10452436 32
240.1053 2474101.5 7
241.1006 9416676 29
242.1083 1481973.5 4
247.0865 465770.8 1
249.0894 552352.2 1
253.0766 535924.6 1
254.1083 12140953 37
255.0926 1971070.2 6
255.1161 2102948 6
256.124 75405280 235
257.1078 508186.3 1
264.1127 30959714 96
268.0873 524156.2 1
269.0955 3101226.2 9
284.1188 320482496 999
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