ACCESSION: MSBNK-LCSB-LU067603
RECORD_TITLE: PK 11195; 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 676
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9711
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9708
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: PK 11195
CH$NAME: 1-(2-Chlorophenyl)-N-methyl-N-(1-methylpropyl)-3-isoquinolinecarboxamide
CH$NAME: N-butan-2-yl-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₁ClN₂O
CH$EXACT_MASS: 352.1342
CH$SMILES: CCC(C)N(C)C(=O)C1=CC2=C(C=CC=C2)C(=N1)C1=CC=CC=C1Cl
CH$IUPAC: InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3
CH$LINK: CAS 85532-75-8
CH$LINK: CHEBI 73290
CH$LINK: PUBCHEM CID:1345
CH$LINK: INCHIKEY RAVIZVQZGXBOQO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1305

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 18.557 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 353.1415
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 25636122.5
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$SPLASH: splash10-0a4i-0090000000-9e94b2d68fda11a2376e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -0.66
  203.0727 C15H9N+ 1 203.073 -1.02
  220.0753 C15H10NO+ 2 220.0757 -1.58
  238.0416 C15H9ClN+ 2 238.0418 -0.65
  252.0576 C16H11ClN+ 2 252.0575 0.77
  256.0521 C15H11ClNO+ 1 256.0524 -1.09
  258.0563 C14H11ClN2O+ 1 258.0554 3.23
  270.0678 C16H13ClNO+ 1 270.068 -0.76
  279.0682 C17H12ClN2+ 2 279.0684 -0.66
  297.0788 C17H14ClN2O+ 1 297.0789 -0.51
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  57.0698 64055 4
  203.0727 243147.2 16
  220.0753 76126.7 5
  238.0416 2256143.2 156
  252.0576 129847.5 9
  256.0521 14400340 999
  258.0563 29433.1 2
  270.0678 285896.6 19
  279.0682 2982163.5 206
  297.0788 1292846.2 89
//