ACCESSION: MSBNK-Eawag-EQ371904
RECORD_TITLE: 7-amino-flunitrazepam; LC-ESI-QFT; MS2; CE: 60; 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 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
//
