ACCESSION: MSBNK-MSSJ-MSJ01735
RECORD_TITLE: Medazepam; 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$NAME: Medazepam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₆H₁₅ClN₂
CH$EXACT_MASS: 270.092368
CH$SMILES: CN1CCN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C16H15ClN2/c1-19-10-9-18-16(12-5-3-2-4-6-12)14-11-13(17)7-8-15(14)19/h2-8,11H,9-10H2,1H3
CH$LINK: CAS 2898-12-6
CH$LINK: CHEMSPIDER 2901
CH$LINK: INCHIKEY YLCXGBZIZBEVPZ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:4041

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$CHROMATOGRAPHY: RETENTION_TIME 10.841 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 271.099645
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00kf-8920000000-3c8000ce4796c8f35e5a
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  30.3 16120 65
  39.4 3523 14
  42.3 9571 39
  44.3 17742 72
  65.2 33309 134
  77.3 9759 39
  89.2 15828 64
  90.2 13843 56
  91.2 247458 999
  99.2 4367 18
  101.2 4044 16
  102.2 3179 13
  103.2 4145 17
  104.1 4581 18
  111.1 5890 24
  115.2 2728 11
  117.2 38449 155
  123.1 2752 11
  124.0 2868 12
  125.1 11857 48
  127.2 2606 11
  128.2 17545 71
  129.1 7560 31
  130.2 15834 64
  131.2 4836 20
  138.1 6218 25
  140.2 2981 12
  151.1 2794 11
  152.1 5066 20
  163.1 4103 17
  165.1 88942 359
  166.1 7210 29
  176.1 5076 20
  177.2 5055 20
  178.2 25690 104
  179.1 19689 79
  180.2 7347 30
  190.2 2537 10
  191.2 10110 41
  192.2 30522 123
  193.2 39560 160
  194.2 9110 37
  203.2 3626 15
  204.1 17137 69
  206.2 58842 238
  207.2 18725 76
  218.2 7303 29
  227.1 4342 18
  228.1 2537 10
  271.0 3065 12
//