ACCESSION: MSBNK-LCSB-LU067606
RECORD_TITLE: PK 11195; LC-ESI-QFT; MS2; CE: 90; 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 9620
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9615
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 26223971
MS$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$SPLASH: splash10-0udi-0190000000-e555c2a2da12767c99c8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 -0.13
75.0228 C6H3+ 1 75.0229 -1.21
86.9995 C4H4Cl+ 1 86.9996 -0.77
110.9995 C6H4Cl+ 1 110.9996 -0.51
115.0541 C9H7+ 1 115.0542 -1.47
129.0101 C6H6ClO+ 2 129.0102 -0.62
139.0057 C6H4ClN2+ 2 139.0058 -0.3
140.0494 C10H6N+ 1 140.0495 -0.89
151.0542 C12H7+ 1 151.0542 -0.35
152.062 C12H8+ 1 152.0621 -0.53
165.0701 C13H9+ 1 165.0699 1.41
169.0647 C12H9O+ 2 169.0648 -0.57
174.0467 C14H6+ 1 174.0464 1.74
175.0542 C14H7+ 1 175.0542 -0.17
176.062 C14H8+ 1 176.0621 -0.32
177.0573 C13H7N+ 1 177.0573 -0.2
179.0493 C13H7O+ 2 179.0491 0.71
179.0604 C12H7N2+ 2 179.0604 -0.07
189.0702 C15H9+ 1 189.0699 1.53
193.0648 C14H9O+ 2 193.0648 0.29
194.06 C13H8NO+ 2 194.06 -0.23
201.0575 C15H7N+ 1 201.0573 0.81
202.0652 C15H8N+ 1 202.0651 0.6
203.0727 C15H9N+ 1 203.073 -1.02
204.0554 C15H8O+ 2 204.057 -7.55
206.0598 C14H8NO+ 2 206.06 -1.11
211.0307 C14H8Cl+ 2 211.0309 -0.84
216.0809 C16H10N+ 1 216.0808 0.57
217.0885 C16H11N+ 1 217.0886 -0.46
220.0756 C15H10NO+ 2 220.0757 -0.47
230.072 C17H10O+ 2 230.0726 -2.67
234.0911 C16H12NO+ 2 234.0913 -0.94
235.0625 C12H12ClN2O+ 1 235.0633 -3.08
237.0338 C15H8ClN+ 2 237.034 -0.62
238.0417 C15H9ClN+ 2 238.0418 -0.46
251.0494 C16H10ClN+ 2 251.0496 -0.89
252.0577 C16H11ClN+ 2 252.0575 1.08
256.0523 C15H11ClNO+ 1 256.0524 -0.13
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
57.0699 19301.2 1
75.0228 100693.9 7
86.9995 36484 2
110.9995 45187.1 3
115.0541 29221.1 2
129.0101 112399.1 8
139.0057 210226.8 15
140.0494 32228.2 2
151.0542 35272.9 2
152.062 187311.3 13
165.0701 17024.2 1
169.0647 191254.4 13
174.0467 26566.3 1
175.0542 189194.4 13
176.062 1124693.8 81
177.0573 404073.3 29
179.0493 43521.9 3
179.0604 90443.3 6
189.0702 15806.6 1
193.0648 564386.5 40
194.06 162466.7 11
201.0575 1374040.8 99
202.0652 1246042.6 90
203.0727 13809989 999
204.0554 86220.2 6
206.0598 20348.4 1
211.0307 78579 5
216.0809 55600.5 4
217.0885 83894.3 6
220.0756 1735199.6 125
230.072 24118.8 1
234.0911 39170.6 2
235.0625 49622.2 3
237.0338 201677.3 14
238.0417 2057908 148
251.0494 16730.1 1
252.0577 16955.8 1
256.0523 72629.4 5
//
