ACCESSION: MSBNK-LCSB-LU030356
RECORD_TITLE: 2-[4-(Diethylamino)-2-hydroxybenzoyl]benzoic acid; 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 303
COMMENT: DATASET 20200303_ENTACT_RP_MIX499
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4276
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4274
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 2-[4-(Diethylamino)-2-hydroxybenzoyl]benzoic acid
CH$NAME: 2-(4-(Diethylamino)-2-hydroxybenzoyl)benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H19NO4
CH$EXACT_MASS: 313.1314
CH$SMILES: CCN(CC)C1=CC(O)=C(C=C1)C(=O)C1=C(C=CC=C1)C(O)=O
CH$IUPAC: InChI=1S/C18H19NO4/c1-3-19(4-2)12-9-10-15(16(20)11-12)17(21)13-7-5-6-8-14(13)18(22)23/h5-11,20H,3-4H2,1-2H3,(H,22,23)
CH$LINK: CAS
5809-23-4
CH$LINK: PUBCHEM
CID:79878
CH$LINK: INCHIKEY
FQNKTJPBXAZUGC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
72169
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 17.516 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 322.1059
MS$FOCUSED_ION: PRECURSOR_M/Z 312.1241
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 20881655.24707
MS$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$SPLASH: splash10-00di-0940000000-5024617ab8d020d141c9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0397 C5H5- 1 65.0397 -0.09
65.9985 C3NO- 1 65.9985 -0.14
66.0349 C4H4N- 1 66.0349 0.07
68.0141 C3H2NO- 1 68.0142 -1.61
71.0138 C3H3O2- 1 71.0139 -0.34
75.024 C6H3- 1 75.024 -0.11
92.0142 C5H2NO- 1 92.0142 -0.15
93.0346 C6H5O- 1 93.0346 0.4
94.03 C5H4NO- 1 94.0298 1.35
105.0223 C6H3NO- 1 105.022 2.56
107.0377 C6H5NO- 1 107.0377 0.61
108.0217 C6H4O2- 1 108.0217 0.07
108.0455 C6H6NO- 1 108.0455 -0.05
118.0299 C7H4NO- 1 118.0298 0.48
119.0503 C8H7O- 1 119.0502 0.81
120.0456 C7H6NO- 1 120.0455 0.56
121.0295 C7H5O2- 1 121.0295 0.27
132.0454 C8H6NO- 1 132.0455 -0.54
133.0297 C8H5O2- 1 133.0295 1.17
134.025 C7H4NO2- 1 134.0248 1.91
134.0613 C8H8NO- 1 134.0611 1.28
135.0691 C8H9NO- 1 135.069 1.21
136.0769 C8H10NO- 1 136.0768 1.02
141.0711 C11H9- 1 141.071 1.11
143.0505 C10H7O- 1 143.0502 1.87
144.0457 C9H6NO- 1 144.0455 1.18
145.0298 C9H5O2- 1 145.0295 1.99
145.0658 C10H9O- 1 145.0659 -0.49
160.0404 C9H6NO2- 1 160.0404 -0.02
164.1082 C10H14NO- 1 164.1081 0.79
166.0665 C12H8N- 1 166.0662 1.69
167.0502 C12H7O- 1 167.0502 -0.36
168.0454 C11H6NO- 1 168.0455 -0.77
169.0661 C12H9O- 1 169.0659 1.05
170.0612 C11H8NO- 1 170.0611 0.64
181.0536 C12H7NO- 1 181.0533 1.64
182.0377 C12H6O2- 1 182.0373 1.86
182.0613 C12H8NO- 1 182.0611 0.66
183.0122 C14HN- 1 183.0114 4.21
183.0452 C12H7O2- 1 183.0452 0.13
184.016 C11H4O3- 1 184.0166 -2.95
184.0527 C12H8O2- 1 184.053 -1.34
184.0769 C12H10NO- 1 184.0768 0.7
194.0615 C13H8NO- 1 194.0611 1.78
195.0454 C13H7O2- 1 195.0452 1.28
196.0769 C13H10NO- 2 196.0768 0.8
197.061 C13H9O2- 1 197.0608 0.85
205.0533 C14H7NO- 2 205.0533 -0.08
206.0616 C14H8NO- 1 206.0611 2.02
207.0689 C14H9NO- 2 207.069 -0.48
208.0405 C13H6NO2- 1 208.0404 0.61
209.0484 C13H7NO2- 1 209.0482 0.63
210.0563 C13H8NO2- 1 210.0561 1.08
210.0678 C14H10O2- 1 210.0686 -4.16
210.0926 C14H12NO- 2 210.0924 0.61
211.0766 C14H11O2- 1 211.0765 0.8
212.0718 C13H10NO2- 1 212.0717 0.54
222.0562 C14H8NO2- 1 222.0561 0.5
223.0642 C14H9NO2- 1 223.0639 1.27
223.0769 C15H11O2- 1 223.0765 2.01
224.072 C14H10NO2- 1 224.0717 1.14
236.0728 C15H10NO2- 1 236.0717 4.74
238.0876 C15H12NO2- 1 238.0874 1.02
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
65.0397 3905.1 1
65.9985 25956.5 10
66.0349 7700.2 3
68.0141 6003.6 2
71.0138 8450.3 3
75.024 14744.2 5
92.0142 27724.9 11
93.0346 40830.6 16
94.03 19851.2 8
105.0223 3710.8 1
107.0377 13120.6 5
108.0217 5272.5 2
108.0455 10549.6 4
118.0299 39346.8 15
119.0503 32857.5 13
120.0456 838893.6 340
121.0295 2459797.8 999
132.0454 8196.4 3
133.0297 6425 2
134.025 4300.9 1
134.0613 29719.8 12
135.0691 28443 11
136.0769 9294.7 3
141.0711 13470.6 5
143.0505 16952.9 6
144.0457 14132.6 5
145.0298 15207.8 6
145.0658 4271.3 1
160.0404 4722.3 1
164.1082 4492.9 1
166.0665 6979.8 2
167.0502 18577.6 7
168.0454 7507.5 3
169.0661 88073.8 35
170.0612 20738.8 8
181.0536 6617.4 2
182.0377 26691.5 10
182.0613 9281 3
183.0122 17586.6 7
183.0452 5465.3 2
184.016 13926.9 5
184.0527 7424.3 3
184.0769 4366.4 1
194.0615 38803.2 15
195.0454 40540.4 16
196.0769 262866.1 106
197.061 50076.7 20
205.0533 25726.3 10
206.0616 15535 6
207.0689 11288 4
208.0405 9456.4 3
209.0484 17663 7
210.0563 74016 30
210.0678 6089.7 2
210.0926 9804.5 3
211.0766 17417.7 7
212.0718 12668.2 5
222.0562 50941.8 20
223.0642 26462.4 10
223.0769 24636.5 10
224.072 1578793.8 641
236.0728 3092.9 1
238.0876 88434.2 35
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