ACCESSION: MSBNK-Eawag-EQ371905
RECORD_TITLE: 7-amino-flunitrazepam; LC-ESI-QFT; MS2; CE: 75; 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 75 (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: splash10-0553-1960000000-80a891b34144b8984dbf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -3.07
53.0385 C4H5+ 1 53.0386 -1.26
54.0336 C3H4N+ 1 54.0338 -3.8
56.0493 C3H6N+ 1 56.0495 -3.49
58.0286 C2H4NO+ 1 58.0287 -1.55
65.0384 FH4N3+ 2 65.0384 -0.1
66.0462 FH5N3+ 2 66.0462 0.43
67.0415 C4H5N+ 1 67.0417 -2.69
67.0542 C5H7+ 2 67.0542 -1.14
68.0493 C4H6N+ 1 68.0495 -1.99
77.0383 CH4FN3+ 2 77.0384 -0.61
78.0337 C5H4N+ 1 78.0338 -1.74
78.0462 CH5FN3+ 2 78.0462 -0.02
79.0541 CH6FN3+ 2 79.054 0.55
80.0493 C5H6N+ 1 80.0495 -2.07
81.0445 C4H5N2+ 1 81.0447 -2.89
81.0572 C5H7N+ 1 81.0573 -1.74
81.0697 CH8FN3+ 2 81.0697 0.53
82.0649 C5H8N+ 1 82.0651 -2.51
89.0383 C2H4FN3+ 2 89.0384 -0.75
90.0337 C6H4N+ 1 90.0338 -1.73
91.0541 C2H6FN3+ 2 91.054 0.8
92.0493 C6H6N+ 1 92.0495 -1.47
93.0572 C6H7N+ 1 93.0573 -1.19
94.065 C6H8N+ 1 94.0651 -1.44
95.049 CH6FN3O+ 2 95.0489 0.83
95.0603 C5H7N2+ 1 95.0604 -0.89
95.0728 C6H9N+ 1 95.073 -1.27
96.0442 C5H6NO+ 1 96.0444 -2.19
96.068 C5H8N2+ 1 96.0682 -1.97
97.0447 C6H6F+ 1 97.0448 -1.39
102.0336 C7H4N+ 1 102.0338 -1.72
104.0493 C7H6N+ 1 104.0495 -1.88
105.0446 C6H5N2+ 1 105.0447 -0.9
105.0571 C7H7N+ 1 105.0573 -1.53
106.065 C7H8N+ 1 106.0651 -1.47
107.0728 C7H9N+ 1 107.073 -1.69
108.0806 C7H10N+ 1 108.0808 -1.81
109.0446 C7H6F+ 1 109.0448 -1.51
110.0598 C6H8NO+ 1 110.06 -2.27
115.0541 C4H6FN3+ 2 115.054 0.72
116.0493 C8H6N+ 1 116.0495 -1.25
117.0447 C7H5N2+ 1 117.0447 -0.21
117.0571 C8H7N+ 1 117.0573 -1.63
118.0522 C7H6N2+ 1 118.0525 -2.79
118.0649 C8H8N+ 1 118.0651 -1.66
119.0602 C7H7N2+ 1 119.0604 -1.3
119.0728 C8H9N+ 1 119.073 -1.18
120.0442 C7H6NO+ 1 120.0444 -1.25
120.068 C7H8N2+ 1 120.0682 -1.41
121.0758 C7H9N2+ 1 121.076 -1.61
122.0399 C7H5FN+ 1 122.0401 -1.51
123.0238 C7H4FO+ 1 123.0241 -1.78
123.0351 C6H4FN2+ 1 123.0353 -1.81
124.0555 C7H7FN+ 1 124.0557 -1.64
128.0491 C9H6N+ 1 128.0495 -2.7
129.0445 C8H5N2+ 1 129.0447 -1.35
129.0695 C5H8FN3+ 2 129.0697 -1.29
130.0398 C7H4N3+ 1 130.04 -1.18
131.0602 C8H7N2+ 1 131.0604 -1.1
132.0442 C8H6NO+ 1 132.0444 -1.74
132.068 C8H8N2+ 1 132.0682 -1.44
133.0446 C9H6F+ 1 133.0448 -1.77
133.0521 C8H7NO+ 1 133.0522 -1.24
133.0758 C8H9N2+ 1 133.076 -1.54
134.0398 C8H5FN+ 1 134.0401 -1.74
134.0598 C8H8NO+ 1 134.06 -1.87
134.0836 C8H10N2+ 1 134.0838 -1.71
135.0914 C8H11N2+ 1 135.0917 -1.89
136.0555 C8H7FN+ 1 136.0557 -1.65
139.054 C6H6FN3+ 2 139.054 -0.26
142.0652 C10H8N+ 1 142.0651 0.73
143.0474 C8H5N3+ 1 143.0478 -2.93
143.06 C9H7N2+ 1 143.0604 -2.55
144.0554 C8H6N3+ 1 144.0556 -1.27
145.0632 C8H7N3+ 1 145.0634 -1.65
145.0757 C9H9N2+ 1 145.076 -2.1
146.0598 C9H8NO+ 1 146.06 -1.58
146.0711 C8H8N3+ 1 146.0713 -1.39
146.0833 C9H10N2+ 1 146.0838 -3.83
147.0552 C8H7N2O+ 1 147.0553 -0.81
147.0677 C9H9NO+ 1 147.0679 -1.33
147.0789 C8H9N3+ 1 147.0791 -1.28
148.0629 C8H8N2O+ 1 148.0631 -1.72
149.051 C8H6FN2+ 1 149.051 0.18
149.0707 C8H9N2O+ 1 149.0709 -1.67
152.0615 C7H7FN3+ 2 152.0619 -2.12
153.0696 C7H8FN3+ 2 153.0697 -0.37
154.0647 C11H8N+ 1 154.0651 -2.76
158.0711 C9H8N3+ 1 158.0713 -1.16
160.0867 C9H10N3+ 1 160.0869 -1.65
161.0633 C10H8FN+ 1 161.0635 -1.42
161.0707 C9H9N2O+ 1 161.0709 -1.73
161.0944 C9H11N3+ 1 161.0947 -2.17
162.071 C10H9FN+ 1 162.0714 -2.49
162.0784 C9H10N2O+ 1 162.0788 -2.25
163.0863 C9H11N2O+ 1 163.0866 -1.77
165.0697 C8H8FN3+ 2 165.0697 -0.04
166.0649 C12H8N+ 1 166.0651 -1.3
167.0726 C12H9N+ 1 167.073 -1.98
168.0805 C12H10N+ 1 168.0808 -1.88
170.0525 C12H7F+ 1 170.0526 -0.76
171.0601 C12H8F+ 1 171.0605 -2.02
173.0637 C11H8FN+ 1 173.0635 0.82
173.0761 C12H10F+ 1 173.0761 0.09
174.0712 C11H9FN+ 1 174.0714 -0.94
177.057 C13H7N+ 1 177.0573 -1.87
178.065 C13H8N+ 1 178.0651 -0.87
179.0601 C12H7N2+ 1 179.0604 -1.76
179.0727 C13H9N+ 1 179.073 -1.62
180.0805 C13H10N+ 1 180.0808 -1.75
181.0755 C12H9N2+ 1 181.076 -3.01
181.0883 C13H11N+ 1 181.0886 -1.72
182.0963 C13H12N+ 1 182.0964 -0.64
183.0602 C13H8F+ 1 183.0605 -1.34
185.0634 C12H8FN+ 1 185.0635 -0.91
186.0711 C12H9FN+ 1 186.0714 -1.2
187.079 C12H10FN+ 1 187.0792 -1.01
188.087 C12H11FN+ 1 188.087 -0.23
190.0649 C14H8N+ 1 190.0651 -1.35
191.0727 C14H9N+ 1 191.073 -1.42
192.0678 C13H8N2+ 1 192.0682 -2.24
192.0807 C14H10N+ 1 192.0808 -0.19
193.0759 C13H9N2+ 1 193.076 -0.59
193.0882 C14H11N+ 1 193.0886 -2.02
194.0597 C13H8NO+ 1 194.06 -1.55
194.0836 C13H10N2+ 1 194.0838 -1.44
195.0914 C13H11N2+ 1 195.0917 -1.25
196.0554 C13H7FN+ 1 196.0557 -1.35
196.0754 C13H10NO+ 1 196.0757 -1.23
197.0634 C13H8FN+ 1 197.0635 -0.6
198.0711 C13H9FN+ 1 198.0714 -1.43
199.0788 C13H10FN+ 1 199.0792 -1.75
200.0746 C12H9FN2+ 1 200.0744 0.81
200.0867 C13H11FN+ 1 200.087 -1.57
204.068 C14H8N2+ 1 204.0682 -0.93
205.0757 C14H9N2+ 1 205.076 -1.34
206.0836 C14H10N2+ 1 206.0838 -1.07
207.0914 C14H11N2+ 1 207.0917 -1.13
208.0557 C14H7FN+ 1 208.0557 -0.21
208.0993 C14H12N2+ 1 208.0995 -1.15
209.0633 C14H8FN+ 1 209.0635 -1.24
209.1071 C14H13N2+ 1 209.1073 -1.08
210.0711 C14H9FN+ 1 210.0714 -1.16
211.0789 C14H10FN+ 1 211.0792 -1.18
212.074 C13H9FN2+ 1 212.0744 -1.88
212.0866 C14H11FN+ 1 212.087 -1.86
213.082 C13H10FN2+ 1 213.0823 -1.05
214.0662 C13H9FNO+ 1 214.0663 -0.27
214.0899 C13H11FN2+ 1 214.0901 -0.64
215.0977 C13H12FN2+ 1 215.0979 -0.9
217.0757 C15H9N2+ 1 217.076 -1.63
218.0834 C15H10N2+ 1 218.0838 -1.83
219.0795 C14H9N3+ 3 219.0791 1.65
219.0913 C15H11N2+ 1 219.0917 -1.57
220.0867 C14H10N3+ 1 220.0869 -1.15
220.099 C15H12N2+ 1 220.0995 -2.09
221.0945 C14H11N3+ 1 221.0947 -0.99
222.0709 C15H9FN+ 1 222.0714 -1.86
222.1022 C14H12N3+ 1 222.1026 -1.46
223.0663 C14H8FN2+ 1 223.0666 -1.31
224.074 C14H9FN2+ 1 224.0744 -1.69
225.082 C14H10FN2+ 1 225.0823 -1.12
226.0898 C14H11FN2+ 1 226.0901 -1.36
227.0976 C14H12FN2+ 1 227.0979 -1.51
228.0818 C14H11FNO+ 1 228.0819 -0.48
229.1133 C14H14FN2+ 1 229.1136 -1.19
234.1023 C15H12N3+ 1 234.1026 -1.3
235.1099 C15H13N3+ 1 235.1104 -2.12
236.1179 C15H14N3+ 1 236.1182 -1.46
237.0819 C15H10FN2+ 1 237.0823 -1.57
238.0773 C14H9FN3+ 1 238.0775 -0.72
238.0896 C15H11FN2+ 1 238.0901 -2.18
239.0848 C14H10FN3+ 1 239.0853 -2.08
239.0975 C15H12FN2+ 1 239.0979 -1.64
240.093 C14H11FN3+ 1 240.0932 -0.84
240.1051 C15H13FN2+ 1 240.1057 -2.78
241.1006 C14H12FN3+ 1 241.101 -1.65
248.0813 C15H10N3O+ 1 248.0818 -1.97
249.0893 C15H11N3O+ 1 249.0897 -1.26
250.0968 C15H12N3O+ 1 250.0975 -2.87
253.0769 C15H10FN2O+ 1 253.0772 -1.25
254.0862 C15H11FN2O+ 1 254.085 4.75
254.1083 C15H13FN3+ 1 254.1088 -1.94
255.0932 C15H12FN2O+ 1 255.0928 1.5
255.1163 C15H14FN3+ 1 255.1166 -1.13
256.1241 C15H15FN3+ 1 256.1245 -1.34
264.1129 C16H14N3O+ 1 264.1131 -1.02
268.0877 C15H11FN3O+ 1 268.0881 -1.22
269.0956 C15H12FN3O+ 1 269.0959 -1.01
284.1191 C16H15FN3O+ 1 284.1194 -0.87
PK$NUM_PEAK: 191
PK$PEAK: m/z int. rel.int.
51.0228 182228.6 1
53.0385 659246.4 5
54.0336 379273.9 3
56.0493 122917.1 1
58.0286 1351718.4 11
65.0384 949270.8 8
66.0462 214484.5 1
67.0415 216105.7 1
67.0542 641180.8 5
68.0493 892906.9 7
77.0383 1403753.9 11
78.0337 224782.8 1
78.0462 580088.4 4
79.0541 4531164 38
80.0493 2353655 20
81.0445 142687.9 1
81.0572 147517.9 1
81.0697 593017.6 5
82.0649 218735 1
89.0383 341392.2 2
90.0337 178335.5 1
91.0541 3822712.5 32
92.0493 2904161 24
93.0572 19273468 164
94.065 17177880 146
95.049 1654696.8 14
95.0603 1022073.6 8
95.0728 611841.8 5
96.0442 155149.7 1
96.068 1264305.5 10
97.0447 206380.1 1
102.0336 183270 1
104.0493 14630242 124
105.0446 1705923.9 14
105.0571 4343552.5 36
106.065 20862750 177
107.0728 22263788 189
108.0806 17132116 145
109.0446 6824150.5 58
110.0598 668260.6 5
115.0541 372589.5 3
116.0493 2532109.5 21
117.0447 845919.9 7
117.0571 3291984 28
118.0522 195203.5 1
118.0649 3858684.2 32
119.0602 5955806 50
119.0728 1726321.4 14
120.0442 1234801.8 10
120.068 14916280 126
121.0758 4543139.5 38
122.0399 6641985 56
123.0238 5343808 45
123.0351 982447.1 8
124.0555 530548.6 4
128.0491 196743.8 1
129.0445 205680.7 1
129.0695 118209.1 1
130.0398 2316010.2 19
131.0602 15228081 129
132.0442 2465377.5 20
132.068 9570891 81
133.0446 535815.8 4
133.0521 526489.6 4
133.0758 9165344 77
134.0398 3545026 30
134.0598 2784390 23
134.0836 1705120.8 14
135.0914 117392880 999
136.0555 1443024 12
139.054 163489.3 1
142.0652 137089 1
143.0474 139637.1 1
143.06 740148.6 6
144.0554 2942504.5 25
145.0632 742207.6 6
145.0757 845031.7 7
146.0598 2211240.2 18
146.0711 8233845.5 70
146.0833 852749.2 7
147.0552 376898.6 3
147.0677 326496.4 2
147.0789 2472006.2 21
148.0629 16998164 144
149.051 135880.7 1
149.0707 1968560.8 16
152.0615 330889.5 2
153.0696 1782171.8 15
154.0647 175886.8 1
158.0711 3376092.2 28
160.0867 3300101.8 28
161.0633 3246075 27
161.0707 5166299 43
161.0944 1941127 16
162.071 567398.1 4
162.0784 505066.1 4
163.0863 1094243.1 9
165.0697 1506833.8 12
166.0649 1695522.2 14
167.0726 2126163 18
168.0805 2075091.2 17
170.0525 353427.2 3
171.0601 829730.6 7
173.0637 128564.6 1
173.0761 182008.4 1
174.0712 2404418.2 20
177.057 131255.8 1
178.065 1763955.1 15
179.0601 118371.3 1
179.0727 1526541.9 12
180.0805 12363440 105
181.0755 481251.8 4
181.0883 8143430 69
182.0963 351038.8 2
183.0602 11872693 101
185.0634 2346895.2 19
186.0711 642191 5
187.079 1754012.1 14
188.087 1456452.5 12
190.0649 3290358.8 28
191.0727 1463379.5 12
192.0678 935984.6 7
192.0807 1307638.4 11
193.0759 1342335.4 11
193.0882 367689.9 3
194.0597 182820 1
194.0836 2145067.2 18
195.0914 8562691 72
196.0554 177235.6 1
196.0754 533682.6 4
197.0634 201655.9 1
198.0711 9909829 84
199.0788 1026677.2 8
200.0746 361628.5 3
200.0867 5210380 44
204.068 449533.1 3
205.0757 4471283 38
206.0836 10935253 93
207.0914 12223852 104
208.0557 929461.6 7
208.0993 8454463 71
209.0633 6180971.5 52
209.1071 3436749 29
210.0711 11374387 96
211.0789 22315894 189
212.074 2086841.5 17
212.0866 839005.3 7
213.082 2305592 19
214.0662 663923.6 5
214.0899 781451.6 6
215.0977 5303303.5 45
217.0757 120175.2 1
218.0834 904499.4 7
219.0795 475726.2 4
219.0913 4670302.5 39
220.0867 7099095 60
220.099 1698007.8 14
221.0945 4536836.5 38
222.0709 802436.6 6
222.1022 433069.6 3
223.0663 1933811.6 16
224.074 2833632.8 24
225.082 6896692.5 58
226.0898 61232568 521
227.0976 18821536 160
228.0818 1712251.6 14
229.1133 1691481.1 14
234.1023 2757042.2 23
235.1099 582703.3 4
236.1179 4551961 38
237.0819 508029.8 4
238.0773 4086775.5 34
238.0896 572928.1 4
239.0848 774673.9 6
239.0975 2352911.2 20
240.093 47545388 404
240.1051 3876172.8 32
241.1006 7870171 66
248.0813 494181.9 4
249.0893 872466.9 7
250.0968 470219.6 4
253.0769 207077.8 1
254.0862 335255 2
254.1083 6068026 51
255.0932 292762.5 2
255.1163 1770902.4 15
256.1241 1691907.5 14
264.1129 523511.3 4
268.0877 1725312.5 14
269.0956 124566.6 1
284.1191 760542.4 6
//
