ACCESSION: MSBNK-MSSJ-MSJ01658
RECORD_TITLE: Nimetazepam; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-0ldl-1930000000-6c7a261849a685d49738
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  30.1 892 10
  42.4 1852 21
  58.1 2023 23
  65.3 3442 39
  77.3 12064 136
  78.2 2859 32
  80.3 1035 12
  89.2 6485 73
  90.2 12827 145
  91.3 30702 347
  92.3 2754 31
  93.1 2541 29
  94.1 1472 17
  102.1 1153 13
  104.2 10793 122
  105.3 3368 38
  106.4 1225 14
  115.1 2657 30
  116.2 14369 162
  117.2 6872 78
  118.2 30469 345
  119.3 10550 119
  127.2 1874 21
  128.2 2035 23
  129.1 5818 66
  130.0 1545 17
  132.2 1439 16
  140.2 1075 12
  143.1 11356 128
  144.0 2507 28
  146.1 1318 15
  147.1 5899 67
  151.1 5020 57
  152.1 59614 674
  153.2 9180 104
  154.1 2249 25
  155.4 2983 34
  156.3 1585 18
  157.2 1151 13
  163.1 2075 23
  164.1 9855 111
  165.1 88342 999
  166.2 10856 123
  167.1 10040 114
  168.1 2168 25
  171.2 1226 14
  176.2 3532 40
  177.2 7797 88
  178.2 8658 98
  179.2 17216 195
  180.1 32778 371
  181.2 3363 38
  182.2 4157 47
  190.1 11203 127
  191.2 21303 241
  192.2 25565 289
  193.2 29295 331
  194.2 26596 301
  195.1 3273 37
  202.2 3490 39
  204.1 31339 354
  205.2 33963 384
  206.2 29094 329
  207.2 9940 112
  208.3 1728 20
  209.2 3998 45
  217.2 2019 23
  219.2 11839 134
  221.1 47855 541
  222.1 3106 35
  249.1 2665 30
  250.2 4250 48
  252.1 1151 13
  295.1 1153 13
  296.2 1126 13
//