ACCESSION: MSBNK-MSSJ-MSJ01634
RECORD_TITLE: Temazepam; 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 20230327-1-1_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$NAME: Temazepam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₆H₁₃ClN₂O₂
CH$EXACT_MASS: 300.06655
CH$SMILES: CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3
CH$LINK: CAS 846-50-4
CH$LINK: CHEMSPIDER 5198
CH$LINK: INCHIKEY SEQDDYPDSLOBDC-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5391

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$CHROMATOGRAPHY: RETENTION_TIME 9.147 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 301.07383
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004r-3920000000-4edda91693e96a68dcbd
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  42.3 652 12
  51.1 921 17
  58.2 1306 24
  63.3 2837 52
  65.3 3697 68
  74.0 652 12
  75.3 1301 24
  77.3 39523 730
  79.4 1306 24
  85.0 878 16
  89.2 26802 495
  90.3 18694 345
  91.2 4065 75
  99.2 7865 145
  100.1 4914 91
  102.2 1598 30
  103.0 3638 67
  104.2 6200 115
  105.0 1624 30
  106.2 2321 43
  106.9 1302 24
  109.2 2259 42
  111.1 17364 321
  114.0 1698 31
  116.2 1509 28
  117.1 8904 164
  123.1 9140 169
  125.1 29526 545
  127.1 5050 93
  128.2 936 17
  132.2 1306 24
  136.1 24003 443
  137.2 1016 19
  138.2 2885 53
  139.1 1961 36
  140.1 652 12
  141.2 1161 21
  142.2 5859 108
  150.1 14710 272
  151.1 20906 386
  152.2 10327 191
  163.1 652 12
  164.0 652 12
  165.2 22973 424
  166.2 5454 101
  167.1 1575 29
  177.0 54089 999
  178.2 9082 168
  179.3 7261 134
  180.1 6884 127
  181.2 1306 24
  187.1 1545 29
  190.1 1189 22
  191.0 1305 24
  192.2 13136 243
  193.1 19471 360
  194.4 1245 23
  202.9 1036 19
  205.1 21230 392
  206.2 2168 40
  208.1 652 12
  212.8 652 12
  214.2 2579 48
  216.1 652 12
  217.7 1484 27
  219.1 4356 80
  220.0 652 12
  221.3 936 17
  226.9 1590 29
  228.1 7053 130
  228.9 3508 65
  239.1 20728 383
  241.4 652 12
  243.2 1218 22
  253.2 2902 54
  255.0 28740 531
//