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
//