ACCESSION: MSBNK-MSSJ-MSJ01633
RECORD_TITLE: Temazepam; 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 20230327-1-1_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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.147 min
AC$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$SPLASH: splash10-056r-1950000000-027b5f9fb7fdb943d9e3
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  77.2 20855 155
  89.2 10350 77
  90.1 3662 27
  91.2 4916 37
  99.0 4459 33
  100.1 2641 20
  103.2 2150 16
  104.1 9994 74
  111.1 13114 98
  116.2 3211 24
  117.2 21329 159
  124.1 4316 32
  125.1 30084 224
  126.9 2481 18
  136.1 13068 97
  138.0 5199 39
  142.2 13114 98
  150.1 9964 74
  151.1 8600 64
  152.1 13212 98
  165.1 9935 74
  166.1 3417 25
  166.9 2055 15
  177.1 101670 757
  179.2 5359 40
  180.1 10405 77
  191.1 1784 13
  192.1 4035 30
  193.2 55456 413
  203.9 1391 10
  205.1 14639 109
  212.2 1757 13
  214.2 3153 23
  218.9 2669 20
  220.2 2492 19
  228.2 5718 43
  239.1 18147 135
  242.9 2242 17
  253.1 3412 25
  255.1 134227 999
  257.3 1871 14
  271.0 1497 11
//