ACCESSION: MSBNK-MSSJ-MSJ01852
RECORD_TITLE: Amoxapine; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 30 V; [M+H]+
DATE: 2023.03.28
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 20230328-3.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$NAME: Amoxapine
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₇H₁₆ClN₃O
CH$EXACT_MASS: 313.098178
CH$SMILES: C1CN(CCN1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl
CH$IUPAC: InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2
CH$LINK: CAS 14028-44-5
CH$LINK: CHEMSPIDER 2085
CH$LINK: INCHIKEY QWGDMFLQWFTERH-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2170

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.762 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 314.105455
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-1190000000-c224fcc941d5fbb3c8ba
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  42.3 2802 10
  43.3 8338 31
  44.3 3402 12
  70.3 65982 242
  71.3 4054 15
  118.2 3098 11
  164.0 3707 14
  192.1 3529 13
  193.2 42946 158
  200.1 4614 17
  208.1 3382 12
  228.1 56334 207
  230.2 2750 10
  245.2 16095 59
  254.2 4562 17
  271.1 271932 999
  297.2 30630 113
  314.2 18062 66
//