MassBank Record: MSBNK-MSSJ-MSJ01673
ACCESSION: MSBNK-MSSJ-MSJ01673
RECORD_TITLE: Flunitrazepam; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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: splash10-014i-0190000000-896badd68ec82bf09038
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
118.3 9787 16
119.2 25455 43
123.2 9250 15
145.1 6553 11
147.2 10823 18
165.2 12858 22
183.2 13810 23
191.1 6329 11
197.2 18801 31
198.1 11765 20
199.1 8118 14
205.2 11116 19
210.1 41758 70
211.1 66618 111
212.2 24828 42
213.2 13677 23
219.3 9943 17
221.2 15872 27
222.2 7839 13
224.2 8483 14
225.2 11688 20
227.2 19674 33
228.2 7699 13
238.2 9609 16
239.2 157601 264
240.2 77276 129
257.2 9897 17
268.2 596878 999
270.2 12423 21
286.1 14296 24
314.2 109392 183
//