ACCESSION: MSBNK-MSSJ-MSJ01525
RECORD_TITLE: Etizolam; LC-ESI-QQ; MS2; ESI; POSITIVE; CE 30 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_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$NAME: Etizolam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₇H₁₅ClN₄S
CH$EXACT_MASS: 342.07058
CH$SMILES: CCC1=CC2=C(S1)N3C(=NN=C3CN=C2C4=CC=CC=C4Cl)C
CH$IUPAC: InChI=1S/C17H15ClN4S/c1-3-11-8-13-16(12-6-4-5-7-14(12)18)19-9-15-21-20-10(2)22(15)17(13)23-11/h4-8H,3,9H2,1-2H3
CH$LINK: CAS 40054-69-1
CH$LINK: CHEMSPIDER 3191
CH$LINK: INCHIKEY VMZUTJCNQWMAGF-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:3307

AC$INSTRUMENT: LCMS-8040 coupled to Nexera XR (Shimadzu, Kyoro, Japan).
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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 9.049 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 343.07786
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0397000000-b6001f31036bf0337fa9
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  57 1384 13
  72 1399 13
  85 1909 18
  91 1399 13
  93 1274 12
  94 1881 17
  96 1257 12
  97 2763 26
  107 1399 13
  111 1398 13
  118 1749 16
  123 3321 31
  125 1337 12
  134 2006 19
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  151 1999 19
  158 2493 23
  159 2102 19
  162 3891 36
  165 4974 46
  171 1819 17
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  176 1399 13
  177 1399 13
  178 2277 21
  191 6559 61
  199 1133 10
  201 1399 13
  204 1562 14
  206 11414 106
  211 2005 19
  213 1490 14
  223 6330 59
  224 4206 39
  225 3098 29
  227 2107 20
  232 2761 26
  233 1593 15
  234 1089 10
  236 1089 10
  237 1275 12
  238 7017 65
  239 9077 84
  241 1672 15
  245 3172 29
  246 2263 21
  248 4482 42
  249 1653 15
  250 5127 48
  252 1906 18
  256 1397 13
  257 1428 13
  259 16100 150
  260 1780 16
  264 2482 23
  265 1594 15
  266 4434 41
  268 2529 23
  269 1470 14
  272 1271 12
  273 2763 26
  274 15520 144
  275 11926 111
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  287 3158 29
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  308 3570 33
  309 6813 63
  310 7333 68
  313 2056 19
  314 107557 999
  315 8174 76
  326 1181 11
  327 1399 13
  328 3506 33
  343 18179 169
//