ACCESSION: MSBNK-MSSJ-MSJ01854
RECORD_TITLE: Amoxapine; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.762 min
AC$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$SPLASH: splash10-0006-1920000000-ef76d0a3442f0e60eb05
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  28.4 4766 27
  30.5 2238 13
  39.5 1859 10
  41.3 2480 14
  42.4 5966 34
  43.3 4808 27
  44.3 8374 47
  70.2 12862 73
  71.2 5301 30
  77.3 3313 19
  93.3 4011 23
  104.3 4216 24
  118.2 7740 44
  126.1 2716 15
  138.2 12381 70
  139.2 2913 16
  140.1 4197 24
  153.1 2378 13
  164.1 40445 228
  165.1 9004 51
  166.2 2409 14
  167.1 2142 12
  173.2 11146 63
  174.2 8804 50
  179.2 4554 26
  180.1 2024 11
  181.1 2122 12
  190.1 3669 21
  191.2 2568 14
  193.1 177146 999
  200.1 15759 89
  202.3 2793 16
  206.1 4202 24
  207.2 6691 38
  215.1 1969 11
  218.0 3008 17
  228.0 12634 71
  233.3 2450 14
  235.1 5339 30
  240.1 2199 12
  241.8 2094 12
  253.4 2595 15
  254.5 1980 11
  269.0 1848 10
  271.3 7658 43
//