ACCESSION: MSBNK-LCSB-LU105106
RECORD_TITLE: Cinchophen; 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 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 8905
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8900
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.037 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 9341904.625
MS$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$SPLASH: splash10-004i-2920000000-ef6886ed65644739a160
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.15
53.0386 C4H5+ 1 53.0386 0.69
55.0178 C3H3O+ 1 55.0178 -0.7
63.0229 C5H3+ 1 63.0229 0
65.0385 C5H5+ 1 65.0386 -0.8
75.0229 C6H3+ 1 75.0229 -0.68
77.0385 C6H5+ 1 77.0386 -1
81.0335 C5H5O+ 1 81.0335 -0.24
89.0386 C7H5+ 1 89.0386 0.02
91.0543 C7H7+ 1 91.0542 0.3
92.0495 C6H6N+ 1 92.0495 0.18
94.0412 C6H6O+ 1 94.0413 -0.94
95.0492 C6H7O+ 1 95.0491 0.14
101.0386 C8H5+ 1 101.0386 0.36
102.0464 C8H6+ 1 102.0464 0.24
103.0543 C8H7+ 1 103.0542 0.42
104.0493 C7H6N+ 1 104.0495 -1.35
105.0336 C7H5O+ 1 105.0335 1.22
116.0495 C8H6N+ 1 116.0495 0.13
117.0334 C8H5O+ 1 117.0335 -0.64
117.0571 C8H7N+ 1 117.0573 -1.34
118.0414 C8H6O+ 1 118.0413 1.09
119.0492 C8H7O+ 1 119.0491 0.34
120.0444 C7H6NO+ 1 120.0444 0.46
127.0415 C9H5N+ 1 127.0417 -1.4
128.0495 C9H6N+ 1 128.0495 0.01
130.0288 C8H4NO+ 1 130.0287 0.35
130.0399 C9H6O+ 1 130.0413 -11.05
131.0366 C8H5NO+ 1 131.0366 0.02
132.0443 C8H6NO+ 1 132.0444 -0.31
134.06 C8H8NO+ 1 134.06 -0.15
144.0444 C9H6NO+ 1 144.0444 0.02
146.06 C9H8NO+ 1 146.06 0.05
148.0757 C9H10NO+ 1 148.0757 -0.23
152.0622 C12H8+ 1 152.0621 0.86
153.0698 C12H9+ 1 153.0699 -0.23
154.0289 C10H4NO+ 1 154.0287 1.15
160.0757 C10H10NO+ 1 160.0757 0.05
162.0549 C9H8NO2+ 1 162.055 -0.05
165.0699 C13H9+ 1 165.0699 -0.05
167.0729 C12H9N+ 1 167.073 -0.46
167.0855 C13H11+ 1 167.0855 -0.29
169.0649 C12H9O+ 1 169.0648 0.61
172.0394 C10H6NO2+ 1 172.0393 0.53
176.0622 C14H8+ 1 176.0621 0.89
176.0705 C10H10NO2+ 1 176.0706 -0.8
177.0699 C14H9+ 1 177.0699 -0.13
178.0652 C13H8N+ 1 178.0651 0.25
178.0777 C14H10+ 1 178.0777 -0.2
180.0806 C13H10N+ 1 180.0808 -0.74
191.0725 C14H9N+ 1 191.073 -2.41
193.0887 C14H11N+ 1 193.0886 0.27
194.0965 C14H12N+ 1 194.0964 0.13
196.0758 C13H10NO+ 1 196.0757 0.46
202.0652 C15H8N+ 1 202.0651 0.54
203.073 C15H9N+ 1 203.073 0.12
204.0809 C15H10N+ 1 204.0808 0.37
205.0886 C15H11N+ 1 205.0886 -0.2
206.0964 C15H12N+ 1 206.0964 -0.02
217.0882 C16H11N+ 1 217.0886 -1.83
220.0756 C15H10NO+ 1 220.0757 -0.36
222.0914 C15H12NO+ 1 222.0913 0.11
237.0787 C15H11NO2+ 1 237.0784 0.99
250.0862 C16H12NO2+ 1 250.0863 -0.03
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
50.0151 4666.7 1
53.0386 117782.3 36
55.0178 8142 2
63.0229 9595.5 3
65.0385 43274.7 13
75.0229 97351.7 30
77.0385 100791 31
81.0335 14190.3 4
89.0386 754754.1 236
91.0543 296817 92
92.0495 59662.1 18
94.0412 14556 4
95.0492 328600.7 102
101.0386 91061 28
102.0464 9556.9 2
103.0543 72751.1 22
104.0493 7139.2 2
105.0336 58263.1 18
116.0495 1486849.9 465
117.0334 15861.3 4
117.0571 10279.6 3
118.0414 6006.6 1
119.0492 214838.2 67
120.0444 58494 18
127.0415 20660.3 6
128.0495 3189226.8 999
130.0288 146943.9 46
130.0399 86651.9 27
131.0366 18273.3 5
132.0443 30452.5 9
134.06 316755.6 99
144.0444 99302 31
146.06 716910.8 224
148.0757 37607.7 11
152.0622 27036.6 8
153.0698 7374.6 2
154.0289 14121.8 4
160.0757 62370.4 19
162.0549 708344 221
165.0699 24223 7
167.0729 10485.5 3
167.0855 42138.3 13
169.0649 22552 7
172.0394 22737.8 7
176.0622 119722.9 37
176.0705 11524.9 3
177.0699 83396.8 26
178.0652 9572.3 2
178.0777 48923.9 15
180.0806 29417.8 9
191.0725 14254.8 4
193.0887 43444.6 13
194.0965 30709.7 9
196.0758 6119.7 1
202.0652 7914.9 2
203.073 194419 60
204.0809 648067.7 203
205.0886 27776.8 8
206.0964 321170.5 100
217.0882 4566 1
220.0756 10686 3
222.0914 539946 169
237.0787 18711.8 5
250.0862 115890.4 36
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