MassBank Record: MSBNK-MSSJ-MSJ01693
ACCESSION: MSBNK-MSSJ-MSJ01693
RECORD_TITLE: Haloxazolam; 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$NAME: Haloxazolam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C17H14BrFN2O2
CH$EXACT_MASS: 376.022261
CH$SMILES: C1COC2(N1CC(=O)NC3=C2C=C(C=C3)Br)C4=CC=CC=C4F
CH$IUPAC: InChI=1S/C17H14BrFN2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)
CH$LINK: CAS
59128-97-1
CH$LINK: CHEMSPIDER
3442
CH$LINK: INCHIKEY
XDKCGKQHVBOOHC-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:3563
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$CHROMATOGRAPHY: RETENTION_TIME 9.644 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: PRECURSOR_M/Z 377.029538
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-057i-0951000000-60d448725cbde0e993c7
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
29.5 941 55
45.0 1435 84
56.0 470 28
78.5 276 16
83.2 1349 79
93.2 941 55
104.1 3982 233
105.1 7307 428
109.0 5682 333
122.2 3136 184
123.0 1989 117
124.0 2408 141
129.4 1518 89
130.2 5198 305
133.1 1890 111
134.1 5220 306
135.2 941 55
152.1 2785 163
155.0 2408 141
167.6 470 28
172.1 376 22
179.2 12785 749
180.3 938 55
181.0 899 53
182.1 3695 217
184.1 17046 999
190.1 899 53
197.1 449 26
197.9 3331 195
199.1 1349 79
205.2 5214 306
206.1 5775 338
208.1 3301 193
209.2 2612 153
210.1 4035 236
225.1 6064 355
226.2 8533 500
227.2 3006 176
236.1 1266 74
250.4 941 55
258.1 4828 283
276.1 1389 81
277.8 1692 99
284.9 941 55
303.2 8722 511
304.1 470 28
332.5 4079 239
376.9 470 28
//
system version 2.2.8-SNAPSHOT