MassBank Record: MSBNK-MSSJ-MSJ01633
ACCESSION: MSBNK-MSSJ-MSJ01633
RECORD_TITLE: Temazepam; 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 20230327-1-1_Revised.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$NAME: Temazepam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C16H13ClN2O2
CH$EXACT_MASS: 300.06655
CH$SMILES: CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3
CH$LINK: CAS
846-50-4
CH$LINK: CHEMSPIDER
5198
CH$LINK: INCHIKEY
SEQDDYPDSLOBDC-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:5391
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$CHROMATOGRAPHY: RETENTION_TIME 9.147 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: PRECURSOR_M/Z 301.07383
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-056r-1950000000-027b5f9fb7fdb943d9e3
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
77.2 20855 155
89.2 10350 77
90.1 3662 27
91.2 4916 37
99.0 4459 33
100.1 2641 20
103.2 2150 16
104.1 9994 74
111.1 13114 98
116.2 3211 24
117.2 21329 159
124.1 4316 32
125.1 30084 224
126.9 2481 18
136.1 13068 97
138.0 5199 39
142.2 13114 98
150.1 9964 74
151.1 8600 64
152.1 13212 98
165.1 9935 74
166.1 3417 25
166.9 2055 15
177.1 101670 757
179.2 5359 40
180.1 10405 77
191.1 1784 13
192.1 4035 30
193.2 55456 413
203.9 1391 10
205.1 14639 109
212.2 1757 13
214.2 3153 23
218.9 2669 20
220.2 2492 19
228.2 5718 43
239.1 18147 135
242.9 2242 17
253.1 3412 25
255.1 134227 999
257.3 1871 14
271.0 1497 11
//