ACCESSION: MSBNK-MSSJ-MSJ01557
RECORD_TITLE: Quazepam; LC-ESI-QQ; MS2; ESI; POSITIVE; CE 50 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.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$NAME: Quazepam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₇H₁₁ClF₄N₂S
CH$EXACT_MASS: 386.02675
CH$SMILES: C1C(=S)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CC(F)(F)F
CH$IUPAC: InChI=1S/C17H11ClF4N2S/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2
CH$LINK: CAS 36735-22-5
CH$LINK: CHEMSPIDER 4825
CH$LINK: INCHIKEY IKMPWMZBZSAONZ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:4999

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

MS$FOCUSED_ION: PRECURSOR_M/Z 387.03403
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0ab9-0191000000-f7820ab26eb33d5f192c
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  45 599 14
  75 609 14
  95 599 14
  111 736 17
  112 1445 33
  122 2205 51
  136 899 21
  137 4611 106
  138 1402 32
  139 627 14
  147 480 11
  148 2459 57
  151 627 14
  155 926 21
  157 1887 43
  163 4397 101
  164 1917 44
  180 627 14
  183 12060 278
  192 1088 25
  201 2835 65
  203 627 14
  206 627 14
  208 736 17
  209 844 19
  210 627 14
  211 1570 36
  217 3089 71
  218 1968 45
  223 6489 150
  224 4935 114
  225 627 14
  230 627 14
  231 2234 51
  232 1144 26
  234 627 14
  236 754 17
  237 3076 71
  238 5281 122
  239 3027 70
  244 9352 215
  245 3151 73
  247 627 14
  248 627 14
  249 2002 46
  250 3149 73
  251 1557 36
  257 7735 178
  258 43358 999
  259 2801 65
  263 627 14
  266 844 19
  270 4301 99
  273 15378 354
  274 14438 333
  275 627 14
  278 9270 214
  283 1256 29
  285 1955 45
  288 941 22
  292 2846 66
  293 4791 110
  294 1800 41
  303 5388 124
  304 1256 29
  311 1249 29
  313 8859 204
  319 941 22
  341 627 14
  352 2517 58
  354 2108 49
//