ACCESSION: MSBNK-MSSJ-MSJ01853
RECORD_TITLE: Amoxapine; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.762 min
AC$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$SPLASH: splash10-006x-3970000000-78e34021d698df16973f
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  28.4 2386 17
  41.3 3738 27
  42.3 9516 69
  43.3 8061 59
  44.3 5254 38
  65.2 1993 14
  68.2 2638 19
  70.3 48072 350
  71.3 2995 22
  77.2 4314 31
  84.0 2349 17
  85.2 1733 13
  104.2 5194 38
  106.1 1413 10
  117.1 2122 15
  118.2 9168 67
  119.3 1928 14
  126.1 1899 14
  149.1 1805 13
  152.1 2960 22
  164.1 16307 119
  165.1 4823 35
  167.3 1687 12
  173.1 2606 19
  174.1 1868 14
  179.0 2991 22
  180.2 4611 34
  192.2 14883 108
  193.1 137342 999
  200.0 20676 150
  206.2 2496 18
  207.2 6839 50
  208.1 3030 22
  209.2 1413 10
  214.3 2540 18
  215.1 3907 28
  219.4 1445 11
  228.1 40528 295
  230.1 1452 11
  235.1 10995 80
  242.2 2379 17
  243.2 1727 13
  244.0 1712 12
  245.1 1411 10
  253.0 3381 25
  254.1 9230 67
  261.1 1413 10
  268.9 1613 12
  271.2 54345 395
  295.2 3001 22
  297.0 8067 59
  313.6 2026 15
//