ACCESSION: MSBNK-LCSB-LU067605
RECORD_TITLE: PK 11195; LC-ESI-QFT; MS2; CE: 75; 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 9662
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9657
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 21138929
MS$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$SPLASH: splash10-0udr-0090000000-1b3c3dd9dbbb6d1d9319
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 0.07
75.023 C6H3+ 1 75.0229 1.63
86.9996 C4H4Cl+ 1 86.9996 0.2
115.054 C9H7+ 1 115.0542 -1.67
129.01 C6H6ClO+ 2 129.0102 -1.09
139.0057 C6H4ClN2+ 2 139.0058 -0.63
140.0493 C10H6N+ 1 140.0495 -1.44
151.0544 C12H7+ 1 151.0542 1.16
152.0619 C12H8+ 1 152.0621 -0.83
169.0647 C12H9O+ 2 169.0648 -0.3
175.054 C14H7+ 1 175.0542 -1.48
176.062 C14H8+ 1 176.0621 -0.24
177.0571 C13H7N+ 1 177.0573 -1.07
179.0493 C13H7O+ 2 179.0491 0.8
179.0603 C12H7N2+ 2 179.0604 -0.32
185.071 C11H9N2O+ 2 185.0709 0.25
192.081 C14H10N+ 1 192.0808 1.19
193.0648 C14H9O+ 2 193.0648 0.21
194.0601 C13H8NO+ 2 194.06 0.17
201.0574 C15H7N+ 1 201.0573 0.66
202.0652 C15H8N+ 1 202.0651 0.6
203.0728 C15H9N+ 1 203.073 -0.65
204.0557 C15H8O+ 2 204.057 -6.05
206.0597 C14H8NO+ 2 206.06 -1.48
211.0308 C14H8Cl+ 2 211.0309 -0.55
216.0809 C16H10N+ 1 216.0808 0.71
217.0886 C16H11N+ 1 217.0886 -0.04
220.0756 C15H10NO+ 2 220.0757 -0.34
225.0462 C15H10Cl+ 2 225.0466 -1.44
230.0709 C17H10O+ 2 230.0726 -7.44
234.0912 C16H12NO+ 2 234.0913 -0.68
235.0627 C12H12ClN2O+ 1 235.0633 -2.5
237.0341 C15H8ClN+ 2 237.034 0.35
238.0417 C15H9ClN+ 2 238.0418 -0.4
239.0368 C14H8ClN2+ 2 239.0371 -0.93
243.0919 C17H11N2+ 2 243.0917 1.03
251.0498 C16H10ClN+ 2 251.0496 0.88
252.0575 C16H11ClN+ 2 252.0575 0.05
256.0523 C15H11ClNO+ 1 256.0524 -0.37
263.0368 C19H5NO+ 2 263.0366 0.73
270.068 C16H13ClNO+ 1 270.068 -0.2
279.0681 C17H12ClN2+ 2 279.0684 -0.77
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
57.0699 26266.4 2
75.023 12647.3 1
86.9996 12106.9 1
115.054 34766.9 3
129.01 23208.9 2
139.0057 50712.8 4
140.0493 22402.3 2
151.0544 13135.4 1
152.0619 15784.1 1
169.0647 46340.3 4
175.054 58191.2 5
176.062 343547.2 33
177.0571 35839.7 3
179.0493 11447.6 1
179.0603 23877.8 2
185.071 19669.5 1
192.081 26380.9 2
193.0648 140327.4 13
194.0601 33600.6 3
201.0574 414014 40
202.0652 748064.1 73
203.0728 10149718 999
204.0557 13653.7 1
206.0597 13937.5 1
211.0308 123413.2 12
216.0809 52112.7 5
217.0886 146217.5 14
220.0756 2102571.5 206
225.0462 16535.4 1
230.0709 31631.2 3
234.0912 42700 4
235.0627 18058.2 1
237.0341 84893.1 8
238.0417 6661760 655
239.0368 19212.7 1
243.0919 13319.3 1
251.0498 16466.6 1
252.0575 120092.3 11
256.0523 983041.8 96
263.0368 10303.6 1
270.068 43197.9 4
279.0681 77429.3 7
//
