ACCESSION: MSBNK-LCSB-LU090203
RECORD_TITLE: Amoxapine; LC-ESI-QFT; MS2; CE: 45; 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 7990
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7988
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 19266232.5625
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$SPLASH: splash10-00di-2090000000-5766190437acbbfc667d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 2 53.0022 0.98
  56.0495 C3H6N+ 1 56.0495 0.17
  68.0495 C4H6N+ 1 68.0495 -0.31
  70.0651 C4H8N+ 1 70.0651 -0.49
  71.0603 C3H7N2+ 1 71.0604 -0.59
  85.076 C4H9N2+ 1 85.076 -0.33
  93.0573 C6H7N+ 1 93.0573 0.23
  118.0651 C8H8N+ 1 118.0651 -0.35
  119.073 C8H9N+ 1 119.073 0.26
  193.0522 C13H7NO+ 2 193.0522 0.07
  200.026 C12H7ClN+ 3 200.0262 -0.62
  205.0526 C11H10ClN2+ 2 205.0527 -0.31
  208.0993 C14H12N2+ 2 208.0995 -0.92
  221.0477 C11H10ClN2O+ 1 221.0476 0.4
  222.0549 C11H11ClN2O+ 1 222.0554 -2.33
  228.021 C13H7ClNO+ 2 228.0211 -0.14
  230.0367 C13H9ClNO+ 2 230.0367 -0.16
  235.0864 C15H11N2O+ 3 235.0866 -0.64
  236.0946 C15H12N2O+ 3 236.0944 0.62
  243.0682 C14H12ClN2+ 2 243.0684 -0.64
  244.0526 C14H11ClNO+ 2 244.0524 0.91
  245.0477 C13H10ClN2O+ 1 245.0476 0.19
  254.0373 C15H9ClNO+ 2 254.0367 2.1
  257.0471 C14H10ClN2O+ 1 257.0476 -1.83
  261.1021 C17H13N2O+ 2 261.1022 -0.46
  269.0478 C15H10ClN2O+ 1 269.0476 0.74
  271.0632 C15H12ClN2O+ 1 271.0633 -0.25
  282.0554 C16H11ClN2O+ 1 282.0554 -0.22
  297.079 C17H14ClN2O+ 1 297.0789 0.17
  312.09 C17H15ClN3O+ 1 312.0898 0.43
  314.1055 C17H17ClN3O+ 1 314.1055 0.16
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  53.0022 13145.9 1
  56.0495 11097 1
  68.0495 28424.5 2
  70.0651 3458971 312
  71.0603 141573.2 12
  85.076 45092.4 4
  93.0573 48097.1 4
  118.0651 14289.8 1
  119.073 45737.7 4
  193.0522 182197.6 16
  200.026 17226.4 1
  205.0526 19477.9 1
  208.0993 13962.7 1
  221.0477 33972.1 3
  222.0549 20288.4 1
  228.021 543288.1 49
  230.0367 74110.3 6
  235.0864 32528.3 2
  236.0946 33967.4 3
  243.0682 16946.8 1
  244.0526 39916.7 3
  245.0477 1209053.4 109
  254.0373 22372.5 2
  257.0471 13225.2 1
  261.1021 15250.8 1
  269.0478 26348.2 2
  271.0632 11041280 999
  282.0554 26583.2 2
  297.079 1702733.1 154
  312.09 20066.6 1
  314.1055 1396810.4 126
//