ACCESSION: MSBNK-MSSJ-MSJ01742
RECORD_TITLE: Lormetazepam; LC-ESI-QQ; MS; ESI; NEGATIVE
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$NAME: Lormetazepam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₆H₁₂Cl₂N₂O₂
CH$EXACT_MASS: 334.027576
CH$SMILES: CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3Cl
CH$IUPAC: InChI=1S/C16H12Cl2N2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3
CH$LINK: CAS 848-75-9
CH$LINK: CHEMSPIDER 12750
CH$LINK: INCHIKEY FJIKWRGCXUCUIG-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:13314

AC$INSTRUMENT: LCMS-8040 coupled to Nexera XR (Shimadzu, Kyoto, Japan).
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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$CHROMATOGRAPHY: RETENTION_TIME 9.178 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

PK$SPLASH: splash10-001r-0239000000-84d89104b37ba42d9674
PK$NUM_PEAK: 172
PK$PEAK: m/z int. rel.int.
  100.0 4468 10
  100.9 22120 51
  102.1 8493 20
  102.9 6534 15
  104.9 5454 13
  112.9 27672 64
  114.0 4649 11
  116.9 23004 53
  118.9 10399 24
  127.9 6552 15
  129.0 13620 32
  131.0 8873 21
  133.2 8495 20
  134.3 5390 12
  135.1 10936 25
  141.1 5512 13
  143.1 11679 27
  144.7 18632 43
  147.0 6513 15
  151.0 5282 12
  153.1 12211 28
  155.0 11275 26
  156.0 5861 14
  157.1 6605 15
  159.8 9165 21
  161.0 14644 34
  163.1 18053 42
  165.1 15584 36
  166.1 4917 11
  167.0 12381 29
  169.0 11545 27
  172.1 7090 16
  173.1 14626 34
  177.1 5104 12
  181.1 10139 23
  184.9 5651 13
  187.0 7915 18
  190.8 6859 16
  193.1 15593 36
  197.0 11038 26
  199.1 11746 27
  201.0 12381 29
  204.5 4750 11
  205.2 4961 11
  211.2 14523 34
  213.0 6565 15
  214.9 18354 42
  216.3 12719 29
  218.6 5978 14
  221.1 33243 77
  224.1 7371 17
  224.9 5745 13
  227.1 10110 23
  229.1 13668 32
  231.1 7041 16
  235.1 8348 19
  236.2 5465 13
  238.3 4322 10
  239.2 5950 14
  241.2 12290 28
  242.2 13948 32
  243.1 5384 12
  245.2 10704 25
  247.0 10917 25
  249.0 13192 31
  251.1 22606 52
  253.2 7801 18
  255.3 8795 20
  256.5 7889 18
  257.2 6553 15
  260.9 7162 17
  263.1 7663 18
  265.3 4646 11
  267.2 8943 21
  269.2 16800 39
  270.9 14281 33
  276.0 106220 246
  278.0 62242 144
  279.1 15042 35
  280.9 7772 18
  282.2 6975 16
  284.2 6695 15
  285.2 8523 20
  287.0 9389 22
  288.0 5545 13
  288.8 4747 11
  291.1 10911 25
  299.0 7621 18
  300.3 9778 23
  301.2 16268 38
  303.3 11321 26
  304.4 14699 34
  305.1 28119 65
  307.0 27451 64
  308.2 8222 19
  309.2 13256 31
  310.3 5511 13
  311.3 12451 29
  313.2 11707 27
  316.1 5338 12
  317.4 7411 17
  318.9 10291 24
  320.1 7945 18
  321.2 17169 40
  323.2 19861 46
  325.0 13178 30
  326.3 4444 10
  327.0 5726 13
  329.3 4467 10
  333.1 431749 999
  334.1 105933 245
  335.0 279145 646
  336.0 56445 131
  337.0 64632 150
  338.2 10179 24
  339.2 18482 43
  340.7 4836 11
  343.4 5603 13
  345.2 6835 16
  348.0 9095 21
  349.0 4867 11
  353.3 13612 31
  354.9 9640 22
  357.3 6150 14
  360.2 7250 17
  362.2 6114 14
  363.2 11681 27
  365.1 25247 58
  366.2 6306 15
  367.0 16175 37
  369.1 15823 37
  371.0 5271 12
  372.9 7044 16
  374.8 9086 21
  377.4 6996 16
  379.1 19786 46
  380.4 9727 23
  381.3 8477 20
  382.1 8517 20
  383.1 9859 23
  387.0 4325 10
  389.1 5792 13
  390.2 4629 11
  391.1 12613 29
  392.3 4801 11
  393.1 7312 17
  397.1 9619 22
  398.3 5718 13
  400.9 13582 31
  402.9 5037 12
  404.2 5516 13
  405.2 8700 20
  406.4 4606 11
  407.2 8685 20
  413.3 5082 12
  415.0 5936 14
  417.1 12993 30
  418.0 5537 13
  419.4 6131 14
  422.8 7182 17
  424.4 4957 11
  433.3 6679 15
  434.1 4408 10
  439.3 4800 11
  441.0 7965 18
  447.2 5002 12
  449.1 6648 15
  451.0 10799 25
  462.1 4644 11
  473.2 5676 13
  480.3 4735 11
  607.1 4432 10
//