MassBank Record: MSBNK-MSSJ-MSJ01742
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
//