ACCESSION: MSBNK-MSSJ-MSJ01704
RECORD_TITLE: Nordiazepam; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 40 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 20230327-3.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$NAME: Nordiazepam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₅H₁₁ClN₂O
CH$EXACT_MASS: 270.055983
CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
CH$LINK: CAS 1088-11-5
CH$LINK: CHEMSPIDER 2890
CH$LINK: INCHIKEY AKPLHCDWDRPJGD-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2997

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
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$CHROMATOGRAPHY: RETENTION_TIME 9.417 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 271.06326
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-1920000000-0f6dee13aff64dfaa1a0
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  28.3 6397 37
  30.3 2237 13
  65.3 8272 48
  77.2 32470 189
  78.2 2712 16
  79.3 3841 22
  89.2 11011 64
  90.3 8043 47
  91.2 82128 479
  101.2 1830 11
  102.2 9149 53
  103.2 13151 77
  104.2 46088 269
  105.2 33372 194
  111.2 15855 92
  113.1 24269 141
  116.2 29159 170
  117.2 6918 40
  123.1 6628 39
  124.1 1948 11
  127.2 21583 126
  129.1 10522 61
  130.2 25324 148
  132.2 1883 11
  133.2 2173 13
  138.1 53224 310
  140.1 171435 999
  150.1 9401 55
  151.1 5366 31
  152.2 6176 36
  153.0 2001 12
  158.2 10347 60
  163.1 5673 33
  165.1 93054 542
  166.2 14781 86
  179.2 10447 61
  180.1 32966 192
  181.2 12635 74
  182.3 2865 17
  190.1 31291 182
  191.2 18593 108
  192.2 12342 72
  193.1 9305 54
  199.1 7043 41
  201.0 3350 20
  205.3 3852 22
  206.2 12430 72
  207.2 36912 215
  208.1 49422 288
  214.1 14248 83
  216.1 1768 10
  217.2 3685 21
  218.2 6788 40
  219.2 2830 16
  226.2 8905 52
  227.1 4706 27
  235.1 3211 19
  241.2 6979 41
  243.2 1810 11
  271.0 8088 47
//