ACCESSION: MSBNK-MSSJ-MSJ01657
RECORD_TITLE: Nimetazepam; 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 20230327-2_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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.827 min
AC$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$SPLASH: splash10-0fkc-0970000000-f7c25396eb2796871622
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  42.2 2989 17
  58.4 2452 14
  78.4 2677 15
  89.1 5372 30
  90.3 9322 52
  91.2 23206 130
  104.2 9687 54
  105.2 3421 19
  107.3 2651 15
  116.2 8608 48
  117.2 3664 21
  118.2 25573 144
  119.2 27672 155
  120.4 1916 11
  129.2 4685 26
  131.2 2477 14
  132.2 5529 31
  133.2 1928 11
  143.1 13411 75
  144.2 6330 36
  145.3 2267 13
  146.2 3219 18
  147.2 8255 46
  152.2 28802 162
  153.1 4234 24
  154.0 4080 23
  164.2 8719 49
  165.1 60668 341
  166.1 9350 53
  167.2 11695 66
  177.2 3542 20
  179.2 25298 142
  180.2 39025 219
  181.2 7397 42
  182.2 3852 22
  190.2 19454 109
  191.2 8610 48
  192.2 44957 252
  193.2 38917 219
  194.2 51643 290
  195.1 6535 37
  196.1 2167 12
  201.1 2896 16
  204.2 33641 189
  205.1 15027 84
  206.2 36665 206
  207.2 23720 133
  208.2 1820 10
  209.2 4808 27
  219.2 6064 34
  221.1 177901 999
  222.2 21918 123
  237.1 2286 13
  239.1 2102 12
  249.1 5301 30
  250.2 56079 315
  252.2 1881 11
  296.2 6235 35
//