ACCESSION: MSBNK-MSSJ-MSJ01723
RECORD_TITLE: Mexazolam; 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 20230328-1.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$NAME: Mexazolam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₈H₁₆Cl₂N₂O₂
CH$EXACT_MASS: 362.058876
CH$SMILES: CC1COC2(N1CC(=O)NC3=C2C=C(C=C3)Cl)C4=CC=CC=C4Cl
CH$IUPAC: InChI=1S/C18H16Cl2N2O2/c1-11-10-24-18(13-4-2-3-5-15(13)20)14-8-12(19)6-7-16(14)21-17(23)9-22(11)18/h2-8,11H,9-10H2,1H3,(H,21,23)
CH$LINK: CAS 31868-18-5
CH$LINK: CHEMSPIDER 4033
CH$LINK: INCHIKEY ANUCDXCTICZJRH-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:4177

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$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.227 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 363.066153
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-1940000000-050aa60a01cd0f012e33
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  28.4 2136 23
  41.4 3395 36
  42.3 4658 50
  43.4 1274 14
  55.4 3161 34
  59.3 2507 27
  64.2 1880 20
  70.3 15437 165
  77.2 4134 44
  78.2 1313 14
  89.3 1764 19
  100.2 983 11
  102.2 2535 27
  103.1 1313 14
  104.2 3625 39
  105.2 6632 71
  111.3 3874 42
  112.2 1195 13
  113.1 5284 57
  117.3 2284 24
  125.1 12059 129
  125.9 4072 44
  129.2 1394 15
  130.2 4302 46
  133.2 2738 29
  138.2 15488 166
  139.0 3710 40
  140.1 93252 999
  150.1 19357 207
  152.2 1465 16
  157.9 983 11
  163.2 1253 13
  165.0 18178 195
  166.1 6961 75
  177.1 1821 20
  178.0 2820 30
  179.2 9366 100
  180.3 3708 40
  190.3 2385 26
  192.3 2420 26
  205.2 10557 113
  206.1 22050 236
  207.2 7409 79
  208.3 1523 16
  214.1 17314 185
  217.2 1195 13
  225.1 1822 20
  227.2 6926 74
  228.2 11809 127
  235.2 1765 19
  239.0 1851 20
  240.1 2448 26
  241.1 16142 173
  242.1 8171 88
  248.1 2333 25
  250.1 1195 13
  252.1 2828 30
  260.2 2842 30
  275.2 2949 32
  276.1 940 10
  304.9 3653 39
//