MassBank Record: MSBNK-MSSJ-MSJ01656
ACCESSION: MSBNK-MSSJ-MSJ01656
RECORD_TITLE: Nimetazepam; 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 20230327-2_Revised.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$NAME: Nimetazepam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C16H13N3O3
CH$EXACT_MASS: 295.09568
CH$SMILES: CN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3
CH$IUPAC: InChI=1S/C16H13N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
CH$LINK: CAS
2011-67-8
CH$LINK: CHEMSPIDER
4340
CH$LINK: INCHIKEY
GWUSZQUVEVMBPI-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:4496
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$CHROMATOGRAPHY: RETENTION_TIME 8.827 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: PRECURSOR_M/Z 296.102957
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-0290000000-94af33c6043181d476be
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
91.2 20621 56
105.1 13613 37
118.3 8112 22
119.2 14867 41
143.2 6078 17
147.0 13274 36
152.2 7593 21
165.2 23824 65
172.2 6483 18
179.1 16311 45
180.2 8661 24
181.1 9040 25
190.1 3799 10
192.2 16587 45
193.2 45608 125
194.2 21003 57
201.2 6096 17
204.1 11259 31
206.2 10099 28
207.1 14502 40
209.1 6621 18
210.2 10299 28
220.1 4104 11
221.2 101119 276
222.2 79787 218
237.1 5346 15
239.1 13206 36
250.2 365767 999
252.1 4991 14
265.2 4895 13
268.2 16184 44
296.2 60613 166
//
system version 2.2.7-hotfix1