MassBank Record: MSBNK-MSSJ-MSJ01674
ACCESSION: MSBNK-MSSJ-MSJ01674
RECORD_TITLE: Flunitrazepam; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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: splash10-029i-0590000000-442e75a334d0ea3b3680
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
58.3 3186 15
65.2 2638 13
80.0 2470 12
90.2 10955 52
91.3 4539 22
104.3 5259 25
107.1 4049 19
109.3 11226 54
116.2 7578 36
117.2 5600 27
118.2 39195 188
119.2 54708 262
122.2 4169 20
123.2 10771 52
132.3 7424 36
134.0 4071 20
143.2 8006 38
144.2 4410 21
145.1 4724 23
147.2 17257 83
164.1 5192 25
165.1 17700 85
166.0 5070 24
170.1 21109 101
171.0 2857 14
174.3 3310 16
177.2 3240 16
182.2 5829 28
183.1 60124 288
184.1 7969 38
185.2 6362 30
186.0 2773 13
190.1 9718 47
191.1 4786 23
192.1 15802 76
193.1 5394 26
194.2 4357 21
195.3 3157 15
197.1 31563 151
198.1 58614 281
199.0 3862 19
200.2 2964 14
201.1 2984 14
203.2 2252 11
205.1 31405 150
206.0 2417 12
210.2 32758 157
211.1 76186 365
212.2 60874 292
213.1 11474 55
219.2 28404 136
220.2 4876 23
221.2 29806 143
222.2 31775 152
223.2 16138 77
224.1 15948 76
225.1 17234 83
227.1 12389 59
237.2 6996 34
239.2 208484 999
240.2 22981 110
268.2 102195 490
270.2 4201 20
313.9 4419 21
//