ACCESSION: MSBNK-LCSB-LU030355
RECORD_TITLE: 2-[4-(Diethylamino)-2-hydroxybenzoyl]benzoic acid; 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 303
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4758
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4757
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.529 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 307.0977
MS$FOCUSED_ION: PRECURSOR_M/Z 312.1241
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 23015711.08008
MS$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$SPLASH: splash10-00di-0690000000-7221b24c98b0dc06c2b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.9986 C3NO- 1 65.9985 0.31
71.0138 C3H3O2- 1 71.0139 -0.61
75.024 C6H3- 1 75.024 0.21
92.0142 C5H2NO- 1 92.0142 0.59
93.0346 C6H5O- 1 93.0346 -0.15
94.0298 C5H4NO- 1 94.0298 -0.4
107.0377 C6H5NO- 1 107.0377 0.41
108.0455 C6H6NO- 1 108.0455 0.01
118.0298 C7H4NO- 1 118.0298 -0.19
119.0502 C8H7O- 1 119.0502 0.08
120.0455 C7H6NO- 1 120.0455 0.07
121.0295 C7H5O2- 1 121.0295 -0.1
134.0612 C8H8NO- 1 134.0611 0.36
135.069 C8H9NO- 1 135.069 0.61
136.0766 C8H10NO- 1 136.0768 -1.17
141.0708 C11H9- 1 141.071 -1.22
143.0505 C10H7O- 1 143.0502 1.56
144.0452 C9H6NO- 1 144.0455 -2.01
145.0296 C9H5O2- 1 145.0295 0.9
145.0656 C10H9O- 1 145.0659 -2.31
164.108 C10H14NO- 1 164.1081 -0.62
166.0662 C12H8N- 1 166.0662 0.09
167.0505 C12H7O- 1 167.0502 1.7
168.0454 C11H6NO- 1 168.0455 -0.46
169.0659 C12H9O- 1 169.0659 0.36
170.0611 C11H8NO- 1 170.0611 -0.41
182.0378 C12H6O2- 1 182.0373 2.44
182.061 C12H8NO- 2 182.0611 -0.61
183.0126 C14HN- 1 183.0114 6.28
183.045 C12H7O2- 1 183.0452 -0.72
184.0153 C11H4O3- 1 184.0166 -7.2
184.0533 C12H8O2- 1 184.053 1.54
194.0612 C13H8NO- 2 194.0611 0.32
195.0451 C13H7O2- 1 195.0452 -0.5
196.0533 C13H8O2- 1 196.053 1.85
196.0768 C13H10NO- 2 196.0768 -0.04
197.0608 C13H9O2- 1 197.0608 0.08
205.0525 C14H7NO- 2 205.0533 -4.09
206.0611 C14H8NO- 2 206.0611 -0.06
207.0689 C14H9NO- 2 207.069 -0.2
209.0483 C13H7NO2- 1 209.0482 0.38
210.0561 C13H8NO2- 1 210.0561 0.32
210.0925 C14H12NO- 2 210.0924 0.13
211.0636 C13H9NO2- 1 211.0639 -1.33
211.0762 C14H11O2- 1 211.0765 -1.06
212.072 C13H10NO2- 1 212.0717 1.42
220.0766 C15H10NO- 2 220.0768 -0.67
222.0561 C14H8NO2- 1 222.0561 0.22
223.0639 C14H9NO2- 1 223.0639 0.22
223.0766 C15H11O2- 1 223.0765 0.76
224.0717 C14H10NO2- 1 224.0717 0.03
238.0874 C15H12NO2- 1 238.0874 0.07
240.1028 C15H14NO2- 1 240.103 -0.8
252.1026 C16H14NO2- 1 252.103 -1.52
268.1338 C17H18NO2- 1 268.1343 -1.86
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
65.9986 13919.5 2
71.0138 6104.8 1
75.024 11425.7 2
92.0142 19431.7 3
93.0346 15123.5 2
94.0298 11052.9 2
107.0377 9319.1 1
108.0455 10969.1 2
118.0298 22763.7 4
119.0502 19005.7 3
120.0455 812156.9 159
121.0295 2063407 406
134.0612 31595.5 6
135.069 125782.4 24
136.0766 23751.9 4
141.0708 8462 1
143.0505 15912.4 3
144.0452 10179 2
145.0296 12506.2 2
145.0656 7897.3 1
164.108 48295.8 9
166.0662 5332.9 1
167.0505 15083.9 2
168.0454 5602.3 1
169.0659 81112.4 15
170.0611 13652.6 2
182.0378 21507 4
182.061 9344.9 1
183.0126 18536.1 3
183.045 9156 1
184.0153 13398.8 2
184.0533 24583.3 4
194.0612 40579.6 7
195.0451 34013 6
196.0533 15930 3
196.0768 310463.7 61
197.0608 66527.3 13
205.0525 15935 3
206.0611 20503.4 4
207.0689 12945 2
209.0483 32344.5 6
210.0561 131008 25
210.0925 8696 1
211.0636 9743.8 1
211.0762 26669.3 5
212.072 31245.7 6
220.0766 9110.8 1
222.0561 52444.1 10
223.0639 33777.6 6
223.0766 66029 13
224.0717 5073868.5 999
238.0874 289112 56
240.1028 22004.2 4
252.1026 9784.8 1
268.1338 8308.1 1
//
