ACCESSION: MSBNK-MSSJ-MSJ01580
RECORD_TITLE: Clotiazepam; LC-ESI-QQ; MS2; ESI; POSITIVE; CE 40 V; [M+H]+
DATE: 2023.03.24
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 20230324-3.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$NAME: Clotiazepam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₆H₁₅ClN₂OS
CH$EXACT_MASS: 318.05935
CH$SMILES: CCC1=CC2=C(S1)N(C(=O)CN=C2C3=CC=CC=C3Cl)C
CH$IUPAC: InChI=1S/C16H15ClN2OS/c1-3-10-8-12-15(11-6-4-5-7-13(11)17)18-9-14(20)19(2)16(12)21-10/h4-8H,3,9H2,1-2H3
CH$LINK: CAS 33671-46-4
CH$LINK: CHEMSPIDER 2709
CH$LINK: INCHIKEY CHBRHODLKOZEPZ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2811

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

MS$FOCUSED_ION: PRECURSOR_M/Z 319.06663
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0wc0-3950000000-a846baa90ed0af631ad0
PK$NUM_PEAK: 141
PK$PEAK: m/z int. rel.int.
  30 890 12
  42 3289 43
  45 890 12
  47 1622 21
  56 2943 38
  58 1602 21
  59 2128 28
  67 850 11
  70 1701 22
  72 890 12
  73 1952 25
  74 77276 999
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  102 1859 24
  104 890 12
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  114 890 12
  115 3593 46
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  121 7502 97
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  123 1937 25
  124 1289 17
  125 14918 193
  127 4736 61
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  139 20400 264
  141 1276 16
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  150 2049 26
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  155 9142 118
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  224 5316 69
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  250 7033 91
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  264 3124 40
  271 1782 23
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  318 1543 20
  319 890 12
//