MassBank Record: MSBNK-MSSJ-MSJ01675
ACCESSION: MSBNK-MSSJ-MSJ01675
RECORD_TITLE: Flunitrazepam; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 50 V; [M+H]+
DATE: 2023.03.27
AUTHORS: Koji Yamaguchi, Department of Legal Medicine, Nippon Medical School, 1715 Kamagari, Inzai-shi, Chiba 270-1694, Japan.
LICENSE: CC BY
COPYRIGHT: Koji Yamaguchi, Department of Legal Medicine, Nippon Medical School, 1715 Kamagari, Inzai-shi, Chiba 270-1694, Japan.
COMMENT: Original data are in the 20230327-3.xlsx file.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 23HP8017 to the Mass Spectrometry Society of Japan.
CH$NAME: Flunitrazepam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C16H12FN3O3
CH$EXACT_MASS: 313.086258
CH$SMILES: CN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3F
CH$IUPAC: InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3
CH$LINK: CAS
1622-62-4
CH$LINK: CHEMSPIDER
3263
CH$LINK: INCHIKEY
PPTYJKAXVCCBDU-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:3380
AC$INSTRUMENT: LCMS-8040 coupled to Nexera XR (Shimadzu, Kyoto, Japan).
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME InertSustain C18 ID 2.1 microm, 2.1 x 100 mm (GL Science, Tokyo, Japan).
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, linear gradient from 90/10 to 2/98 at 0-9 min, 2/98 at 9-12 min, linear gradient from 2/98 to 90/10 at 12-12.1 min, 90/10 at 12.1-15 min.
AC$CHROMATOGRAPHY: FLOW_RATE 200 microl/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.703 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: PRECURSOR_M/Z 314.093535
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00yi-1960000000-3f28af0857c15b6999df
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
30.3 1121 11
55.2 1059 11
58.2 3544 36
65.3 2220 23
66.1 1412 14
76.3 1316 13
77.3 3347 34
78.3 7446 76
80.3 2299 23
88.3 1220 12
89.3 20539 209
90.2 22646 230
91.3 11497 117
92.3 2650 27
93.1 1427 15
95.3 2504 25
102.0 1617 16
103.2 1055 11
104.2 8582 87
105.2 2577 26
106.1 1961 20
107.2 2299 23
109.3 5688 58
116.3 11540 117
117.2 10074 102
118.2 43271 440
119.2 23610 240
122.3 5487 56
123.3 5249 53
128.2 1720 17
129.0 2539 26
130.3 3013 31
132.1 3178 32
133.2 2637 27
134.1 1899 19
136.2 1012 10
139.3 1413 14
140.2 1577 16
142.1 3497 36
143.2 10445 106
144.2 1735 18
145.6 2133 22
147.1 4556 46
151.2 14686 149
152.2 5271 54
153.1 2089 21
157.1 1059 11
158.2 2709 28
159.3 2268 23
163.2 4998 51
165.1 43083 438
166.1 7366 75
170.1 34967 356
171.2 6750 69
173.1 1766 18
174.1 4067 41
175.1 3393 34
177.2 4192 43
178.2 8338 85
179.3 3414 35
180.2 5048 51
181.2 5988 61
182.1 7949 81
183.2 98252 999
184.2 7960 81
185.2 6039 61
186.2 1380 14
189.0 1413 14
190.2 24383 248
191.1 7147 73
192.1 18128 184
193.3 3144 32
194.2 2797 28
195.2 8350 85
196.1 12776 130
197.1 21991 224
198.2 51343 522
199.0 4661 47
200.1 2159 22
202.1 15782 160
204.1 7927 81
205.1 27586 280
206.1 6546 67
208.1 12590 128
209.0 4336 44
210.2 21223 216
211.2 25419 258
212.1 37470 381
213.2 3574 36
216.3 1349 14
218.0 2818 29
219.0 13269 135
220.1 6601 67
221.1 10792 110
222.2 40697 414
223.1 46424 472
224.1 28771 293
225.2 8337 85
227.2 3572 36
237.2 12656 129
239.1 46408 472
240.3 2936 30
249.4 1413 14
256.2 1413 14
268.1 21250 216
311.1 1059 11
313.8 1657 17
//