ACCESSION: MSBNK-MSSJ-MSJ01675
RECORD_TITLE: Flunitrazepam; 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 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$NAME: Flunitrazepam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₆H₁₂FN₃O₃
CH$EXACT_MASS: 313.086258
CH$SMILES: CN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3F
CH$IUPAC: InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3
CH$LINK: CAS 1622-62-4
CH$LINK: CHEMSPIDER 3263
CH$LINK: INCHIKEY PPTYJKAXVCCBDU-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:3380

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: 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$CHROMATOGRAPHY: RETENTION_TIME 8.703 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 314.093535
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00yi-1960000000-3f28af0857c15b6999df
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
  30.3 1121 11
  55.2 1059 11
  58.2 3544 36
  65.3 2220 23
  66.1 1412 14
  76.3 1316 13
  77.3 3347 34
  78.3 7446 76
  80.3 2299 23
  88.3 1220 12
  89.3 20539 209
  90.2 22646 230
  91.3 11497 117
  92.3 2650 27
  93.1 1427 15
  95.3 2504 25
  102.0 1617 16
  103.2 1055 11
  104.2 8582 87
  105.2 2577 26
  106.1 1961 20
  107.2 2299 23
  109.3 5688 58
  116.3 11540 117
  117.2 10074 102
  118.2 43271 440
  119.2 23610 240
  122.3 5487 56
  123.3 5249 53
  128.2 1720 17
  129.0 2539 26
  130.3 3013 31
  132.1 3178 32
  133.2 2637 27
  134.1 1899 19
  136.2 1012 10
  139.3 1413 14
  140.2 1577 16
  142.1 3497 36
  143.2 10445 106
  144.2 1735 18
  145.6 2133 22
  147.1 4556 46
  151.2 14686 149
  152.2 5271 54
  153.1 2089 21
  157.1 1059 11
  158.2 2709 28
  159.3 2268 23
  163.2 4998 51
  165.1 43083 438
  166.1 7366 75
  170.1 34967 356
  171.2 6750 69
  173.1 1766 18
  174.1 4067 41
  175.1 3393 34
  177.2 4192 43
  178.2 8338 85
  179.3 3414 35
  180.2 5048 51
  181.2 5988 61
  182.1 7949 81
  183.2 98252 999
  184.2 7960 81
  185.2 6039 61
  186.2 1380 14
  189.0 1413 14
  190.2 24383 248
  191.1 7147 73
  192.1 18128 184
  193.3 3144 32
  194.2 2797 28
  195.2 8350 85
  196.1 12776 130
  197.1 21991 224
  198.2 51343 522
  199.0 4661 47
  200.1 2159 22
  202.1 15782 160
  204.1 7927 81
  205.1 27586 280
  206.1 6546 67
  208.1 12590 128
  209.0 4336 44
  210.2 21223 216
  211.2 25419 258
  212.1 37470 381
  213.2 3574 36
  216.3 1349 14
  218.0 2818 29
  219.0 13269 135
  220.1 6601 67
  221.1 10792 110
  222.2 40697 414
  223.1 46424 472
  224.1 28771 293
  225.2 8337 85
  227.2 3572 36
  237.2 12656 129
  239.1 46408 472
  240.3 2936 30
  249.4 1413 14
  256.2 1413 14
  268.1 21250 216
  311.1 1059 11
  313.8 1657 17
//