Journal of Forensic Medicine ›› 2023, Vol. 39 ›› Issue (2): 144-150.DOI: 10.12116/j.issn.1004-5619.2021.311002
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Hao-yang WANG(), Jian WU, Qian ZHANG, Xin-feng MIN, Xiu-yan LIU, Yin-long GUO()
Received:
2021-10-19
Online:
2023-06-06
Published:
2023-04-25
Contact:
Yin-long GUO
CLC Number:
Hao-yang WANG, Jian WU, Qian ZHANG, Xin-feng MIN, Xiu-yan LIU, Yin-long GUO. Structural Analysis and Characterization of 4-F-α-PVP Analog 4-F-3-Methyl-α- PVP Hydrochloride[J]. Journal of Forensic Medicine, 2023, 39(2): 144-150.
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URL: http://www.fyxzz.cn/EN/10.12116/j.issn.1004-5619.2021.311002
质荷比(m/z) | 相对丰度/% |
---|---|
220 | 1.80 |
137 | 7.49 |
126 | 100.00 |
109 | 10.04 |
96 | 5.94 |
84 | 5.66 |
55 | 6.25 |
Tab. 1 Major ions of the unknown compound in EI-MS spectrum
质荷比(m/z) | 相对丰度/% |
---|---|
220 | 1.80 |
137 | 7.49 |
126 | 100.00 |
109 | 10.04 |
96 | 5.94 |
84 | 5.66 |
55 | 6.25 |
离子m/z 测定值 | 离子m/z 理论值 | 对应可能的 元素组成 | 相对误差 | 离子m/z 测定值 | 离子m/z 理论值 | 对应可能的 元素组成 | 相对误差 |
---|---|---|---|---|---|---|---|
264.176 2 | 264.175 8 | C16H23FNO+ | 1.51×10-6 | 137.039 8 | 137.039 7 | C8H6FO+ | 0.73×10-6 |
193.102 7 | 193.102 3 | C12H14FO+ | 2.07×10-6 | 126.127 8 | 126.127 7 | C8H16N+ | 0.79×10-6 |
151.055 5 | 151.055 4 | C9H8FO+ | 0.66×10-6 | 123.060 6 | 123.060 5 | C8H8F+ | 0.81×10-6 |
Tab. 2 Major product ions of the ion at m/z 264 in UPLC-HRMS/MS spectrum
离子m/z 测定值 | 离子m/z 理论值 | 对应可能的 元素组成 | 相对误差 | 离子m/z 测定值 | 离子m/z 理论值 | 对应可能的 元素组成 | 相对误差 |
---|---|---|---|---|---|---|---|
264.176 2 | 264.175 8 | C16H23FNO+ | 1.51×10-6 | 137.039 8 | 137.039 7 | C8H6FO+ | 0.73×10-6 |
193.102 7 | 193.102 3 | C12H14FO+ | 2.07×10-6 | 126.127 8 | 126.127 7 | C8H16N+ | 0.79×10-6 |
151.055 5 | 151.055 4 | C9H8FO+ | 0.66×10-6 | 123.060 6 | 123.060 5 | C8H8F+ | 0.81×10-6 |
位置 | 碳谱 | 氢谱 | |||
---|---|---|---|---|---|
δ(13C)/×10-6 | 峰型 | δ(1H)/×10-6 | 质子数 | 峰型 | |
1 | 14.06 | 单峰 | 0.78 | 3 | 三重峰 |
2 | 18.76 | 单峰 | 1.24~1.35 | 2 | 多重峰 |
3 | 32.89 | 单峰 | 2.03 | 2 | 多重峰 |
4 | 66.20 | 单峰 | 5.72 | 1 | 多重峰 |
5 | 52.60 | 单峰 | 3.36~3.81 | 2 | 双-多重峰 |
6 | 23.80 | 单峰 | 2.11~2.22 | 2 | 双-多重峰 |
7 | 23.65 | 单峰 | 2.11~2.22 | 2 | 双-多重峰 |
8 | 52.40 | 单峰 | 3.36~3.81 | 2 | 双-多重峰 |
9 | 132.84(J=7.0 Hz) | 双峰 | 7.93 | 1 | 双重峰 |
10 | 14.56(J=3.2 Hz) | 双峰 | 2.27 | 3 | 双重峰 |
11 | 116.01(J=17.9 Hz) | 双峰 | 7.05 | 1 | 多重峰 |
12 | 129.38(J=9.7 Hz) | 双峰 | 7.96 | 1 | 多重峰 |
13 | 126.48(J=17.9 Hz) | 双峰 | - | - | - |
14 | 165.40(J=257.1 Hz) | 双峰 | - | - | - |
15 | 131.40(J=2.9 Hz) | 双峰 | - | - | - |
16 | 195.25 | 单峰 | - | - | - |
HCl | - | 11.49 | 1 | 宽单峰 |
Tab. 3 1H-NMR and 13C-NMR chemical shift of the unknown compound
位置 | 碳谱 | 氢谱 | |||
---|---|---|---|---|---|
δ(13C)/×10-6 | 峰型 | δ(1H)/×10-6 | 质子数 | 峰型 | |
1 | 14.06 | 单峰 | 0.78 | 3 | 三重峰 |
2 | 18.76 | 单峰 | 1.24~1.35 | 2 | 多重峰 |
3 | 32.89 | 单峰 | 2.03 | 2 | 多重峰 |
4 | 66.20 | 单峰 | 5.72 | 1 | 多重峰 |
5 | 52.60 | 单峰 | 3.36~3.81 | 2 | 双-多重峰 |
6 | 23.80 | 单峰 | 2.11~2.22 | 2 | 双-多重峰 |
7 | 23.65 | 单峰 | 2.11~2.22 | 2 | 双-多重峰 |
8 | 52.40 | 单峰 | 3.36~3.81 | 2 | 双-多重峰 |
9 | 132.84(J=7.0 Hz) | 双峰 | 7.93 | 1 | 双重峰 |
10 | 14.56(J=3.2 Hz) | 双峰 | 2.27 | 3 | 双重峰 |
11 | 116.01(J=17.9 Hz) | 双峰 | 7.05 | 1 | 多重峰 |
12 | 129.38(J=9.7 Hz) | 双峰 | 7.96 | 1 | 多重峰 |
13 | 126.48(J=17.9 Hz) | 双峰 | - | - | - |
14 | 165.40(J=257.1 Hz) | 双峰 | - | - | - |
15 | 131.40(J=2.9 Hz) | 双峰 | - | - | - |
16 | 195.25 | 单峰 | - | - | - |
HCl | - | 11.49 | 1 | 宽单峰 |
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