MassBank Record: MSBNK-MSSJ-MSJ01549
ACCESSION: MSBNK-MSSJ-MSJ01549
RECORD_TITLE: Oxazolam; LC-ESI-QQ; MS2; ESI; NEGATIVE; CE 30 V; [M-H]-
DATE: 2023.03.24
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 20230324.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$NAME: Oxazolam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C18H17ClN2O2
CH$EXACT_MASS: 328.09785
CH$SMILES: CC1CN2CC(=O)NC3=C(C2(O1)C4=CC=CC=C4)C=C(C=C3)Cl
CH$IUPAC: InChI=1S/C18H17ClN2O2/c1-12-10-21-11-17(22)20-16-8-7-14(19)9-15(16)18(21,23-12)13-5-3-2-4-6-13/h2-9,12H,10-11H2,1H3,(H,20,22)
CH$LINK: CAS
24143-17-7
CH$LINK: CHEMSPIDER
4456
CH$LINK: INCHIKEY
VCCZBYPHZRWKFY-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:4617
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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 10.122, 10.197 min (broad two peaks)
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: PRECURSOR_M/Z 327.09002
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-0590000000-a0497ed07b14b987f9fc
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
41 544 60
102 1916 212
111 4678 517
138 1367 151
153 544 60
154 271 30
163 544 60
205 898 99
225 271 30
226 519 57
228 544 60
241 9046 999
242 1633 180
253 271 30
254 544 60
267 544 60
281 1463 162
283 544 60
//