ACCESSION: MSBNK-LCSB-LU090202
RECORD_TITLE: Amoxapine; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 902
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7970
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7967
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Amoxapine
CH$NAME: 8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₆ClN₃O
CH$EXACT_MASS: 313.0982
CH$SMILES: ClC1=CC=C2OC3=C(C=CC=C3)N=C(N3CCNCC3)C2=C1
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$LINK: CHEBI 2675
CH$LINK: KEGG D00228
CH$LINK: PUBCHEM CID:2170
CH$LINK: INCHIKEY QWGDMFLQWFTERH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2085

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.206 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 314.1055
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 18684410.75
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-03k9-1059000000-03b873d53cfe50689ee3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 -0.71
  71.0603 C3H7N2+ 1 71.0604 -1.12
  85.076 C4H9N2+ 1 85.076 -0.51
  193.0534 C10H10ClN2+ 2 193.0527 3.71
  228.0204 C13H7ClNO+ 2 228.0211 -2.75
  230.0363 C13H9ClNO+ 2 230.0367 -1.75
  245.0476 C13H10ClN2O+ 1 245.0476 -0.06
  271.0631 C15H12ClN2O+ 1 271.0633 -0.47
  297.079 C17H14ClN2O+ 1 297.0789 0.17
  314.1053 C17H17ClN3O+ 1 314.1055 -0.42
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  70.0651 1534949.4 113
  71.0603 51399.3 3
  85.076 24944.1 1
  193.0534 28385.7 2
  228.0204 20868.3 1
  230.0363 21333.2 1
  245.0476 1180264.9 87
  271.0631 5979833 441
  297.079 679634.4 50
  314.1053 13545272 999
//