ACCESSION: MSBNK-LCSB-LU105105
RECORD_TITLE: Cinchophen; 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 1051
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8921
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8919
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Cinchophen
CH$NAME: 2-phenylquinoline-4-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H11NO2
CH$EXACT_MASS: 249.0790
CH$SMILES: OC(=O)C1=C2C=CC=CC2=NC(=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C16H11NO2/c18-16(19)13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,(H,18,19)
CH$LINK: CAS
132-60-5
CH$LINK: CHEBI
114195
CH$LINK: KEGG
D07280
CH$LINK: PUBCHEM
CID:8593
CH$LINK: INCHIKEY
YTRMTPPVNRALON-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8274
AC$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$CHROMATOGRAPHY: RETENTION_TIME 17.037 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 250.0863
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9530618.75
MS$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$SPLASH: splash10-0fi0-0960000000-feb2770d7044a0f1a48b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.22
53.0386 C4H5+ 1 53.0386 0.9
55.018 C3H3O+ 1 55.0178 2.42
63.0227 C5H3+ 1 63.0229 -4.36
65.0386 C5H5+ 1 65.0386 0.25
74.0149 C6H2+ 1 74.0151 -2.23
75.0228 C6H3+ 1 75.0229 -2.1
77.0384 C6H5+ 1 77.0386 -1.99
89.0386 C7H5+ 1 89.0386 -0.24
91.0543 C7H7+ 1 91.0542 0.39
92.0495 C6H6N+ 1 92.0495 0.18
94.0413 C6H6O+ 1 94.0413 -0.21
95.0492 C6H7O+ 1 95.0491 0.22
101.0386 C8H5+ 1 101.0386 -0.02
102.0466 C8H6+ 1 102.0464 1.74
103.0542 C8H7+ 1 103.0542 0.2
104.0494 C7H6N+ 1 104.0495 -0.47
105.0335 C7H5O+ 1 105.0335 0.28
116.0495 C8H6N+ 1 116.0495 0.06
117.0333 C8H5O+ 1 117.0335 -1.22
117.0572 C8H7N+ 1 117.0573 -0.56
118.0415 C8H6O+ 1 118.0413 1.93
119.0491 C8H7O+ 1 119.0491 -0.3
120.0444 C7H6NO+ 1 120.0444 0.33
127.0415 C9H5N+ 1 127.0417 -0.97
128.0495 C9H6N+ 1 128.0495 -0.11
130.0288 C8H4NO+ 1 130.0287 0.23
130.0399 C9H6O+ 1 130.0413 -10.58
131.0367 C8H5NO+ 1 131.0366 0.83
132.0445 C8H6NO+ 1 132.0444 0.73
134.06 C8H8NO+ 1 134.06 -0.26
144.0444 C9H6NO+ 1 144.0444 0.34
146.06 C9H8NO+ 1 146.06 -0.06
148.0756 C9H10NO+ 1 148.0757 -0.54
152.062 C12H8+ 1 152.0621 -0.24
153.0697 C12H9+ 1 153.0699 -1.32
154.0286 C10H4NO+ 1 154.0287 -0.63
160.0756 C10H10NO+ 1 160.0757 -0.42
162.0549 C9H8NO2+ 1 162.055 -0.24
165.0697 C13H9+ 1 165.0699 -0.88
167.0728 C12H9N+ 1 167.073 -0.73
167.0856 C13H11+ 1 167.0855 0.53
169.0647 C12H9O+ 1 169.0648 -0.75
172.0392 C10H6NO2+ 1 172.0393 -0.44
176.062 C14H8+ 1 176.0621 -0.32
176.0706 C10H10NO2+ 1 176.0706 0.07
177.0699 C14H9+ 1 177.0699 0.13
178.0653 C13H8N+ 1 178.0651 1.02
178.0777 C14H10+ 1 178.0777 -0.28
180.0808 C13H10N+ 1 180.0808 -0.06
191.073 C14H9N+ 1 191.073 0.3
193.0884 C14H11N+ 1 193.0886 -0.92
194.0963 C14H12N+ 1 194.0964 -0.65
196.0759 C13H10NO+ 1 196.0757 1.16
202.065 C15H8N+ 1 202.0651 -0.51
203.0731 C15H9N+ 1 203.073 0.49
204.0809 C15H10N+ 1 204.0808 0.37
205.0886 C15H11N+ 1 205.0886 -0.2
206.0964 C15H12N+ 1 206.0964 0.05
217.0883 C16H11N+ 1 217.0886 -1.48
220.0752 C15H10NO+ 1 220.0757 -2.37
222.0914 C15H12NO+ 1 222.0913 0.05
237.0784 C15H11NO2+ 1 237.0784 -0.23
250.0862 C16H12NO2+ 1 250.0863 -0.03
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
50.0151 2921.9 1
53.0386 35732.3 12
55.018 3744.5 1
63.0227 2948.8 1
65.0386 9099.6 3
74.0149 4310.1 1
75.0228 16412.7 5
77.0384 31719.3 11
89.0386 214519.2 75
91.0543 111429 39
92.0495 29648.3 10
94.0413 3123.7 1
95.0492 112076.7 39
101.0386 18412.9 6
102.0466 5510.4 1
103.0542 63363.3 22
104.0494 9423.5 3
105.0335 73022.8 25
116.0495 927229.8 327
117.0333 8356.4 2
117.0572 4266 1
118.0415 3371.2 1
119.0491 53339.6 18
120.0444 43587.6 15
127.0415 4595.9 1
128.0495 2824137.5 999
130.0288 149154.5 52
130.0399 21583.9 7
131.0367 21011.3 7
132.0445 32305.3 11
134.06 226560 80
144.0444 97494.3 34
146.06 916947.9 324
148.0756 24052 8
152.062 7158.4 2
153.0697 5662.4 2
154.0286 8964.3 3
160.0756 57006.2 20
162.0549 755183.9 267
165.0697 8458.7 2
167.0728 4365.7 1
167.0856 33969.6 12
169.0647 5508.2 1
172.0392 61438.9 21
176.062 28642.8 10
176.0706 13755.6 4
177.0699 55417.3 19
178.0653 4939.2 1
178.0777 22059.2 7
180.0808 30463.7 10
191.073 14566.9 5
193.0884 24260.3 8
194.0963 41928.3 14
196.0759 3910.3 1
202.065 6177 2
203.0731 88787.5 31
204.0809 760320.1 268
205.0886 40050.4 14
206.0964 1050937.2 371
217.0883 10020.2 3
220.0752 4848.6 1
222.0914 1588027.6 561
237.0784 34854.1 12
250.0862 1087988.2 384
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