ACCESSION: MSBNK-LCSB-LU030305
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 9180
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9178
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 17.547 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 314.1387
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 36424279.03125
MS$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$SPLASH: splash10-00xs-1940000000-c7000e27dd6e893e4ead
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0021 C3HO+ 1 53.0022 -1.25
53.0385 C4H5+ 1 53.0386 -0.83
54.0339 C3H4N+ 1 54.0338 0.72
55.0179 C3H3O+ 1 55.0178 0.26
56.0495 C3H6N+ 1 56.0495 0.51
58.0652 C3H8N+ 1 58.0651 0.73
65.0385 C5H5+ 1 65.0386 -0.65
67.0416 C4H5N+ 1 67.0417 -0.15
67.0541 C5H7+ 1 67.0542 -1.9
68.013 C3H2NO+ 1 68.0131 -1.65
68.0495 C4H6N+ 1 68.0495 -0.31
69.0333 C4H5O+ 1 69.0335 -2.26
70.065 C4H8N+ 1 70.0651 -1.26
72.0443 C3H6NO+ 1 72.0444 -1.06
72.0807 C4H10N+ 1 72.0808 -1.07
74.0964 C4H12N+ 1 74.0964 -0.48
77.0386 C6H5+ 1 77.0386 0.41
79.0542 C6H7+ 1 79.0542 -0.66
80.0494 C5H6N+ 1 80.0495 -0.54
81.0335 C5H5O+ 1 81.0335 0.7
81.0573 C5H7N+ 1 81.0573 -0.22
82.0412 C5H6O+ 1 82.0413 -0.91
82.0651 C5H8N+ 1 82.0651 -0.33
83.0492 C5H7O+ 1 83.0491 0.53
91.0542 C7H7+ 1 91.0542 -0.17
92.0495 C6H6N+ 1 92.0495 0.05
93.0335 C6H5O+ 1 93.0335 0.21
93.0699 C7H9+ 1 93.0699 0.12
94.0413 C6H6O+ 1 94.0413 0.07
94.0651 C6H8N+ 1 94.0651 0.17
95.0491 C6H7O+ 1 95.0491 -0.14
96.0443 C5H6NO+ 1 96.0444 -1.27
96.0807 C6H10N+ 1 96.0808 -0.49
98.0363 C5H6O2+ 1 98.0362 0.51
98.0963 C6H12N+ 1 98.0964 -1.11
100.0757 C5H10NO+ 1 100.0757 0.13
103.0543 C8H7+ 1 103.0542 0.4
104.0495 C7H6N+ 1 104.0495 0.68
105.0335 C7H5O+ 1 105.0335 0.19
105.0699 C8H9+ 1 105.0699 0.33
106.0651 C7H8N+ 1 106.0651 -0.4
108.0443 C6H6NO+ 1 108.0444 -0.45
108.0808 C7H10N+ 1 108.0808 -0.17
109.0522 C6H7NO+ 1 109.0522 0.29
109.0647 C7H9O+ 1 109.0648 -0.5
110.06 C6H8NO+ 1 110.06 -0.09
110.0964 C7H12N+ 1 110.0964 0.11
111.044 C6H7O2+ 1 111.0441 -0.14
115.0542 C9H7+ 1 115.0542 -0.09
117.0569 C8H7N+ 1 117.0573 -3.65
118.065 C8H8N+ 1 118.0651 -0.8
119.0128 C7H3O2+ 1 119.0128 0.77
119.0729 C8H9N+ 1 119.073 -0.7
120.0442 C7H6NO+ 1 120.0444 -1.48
120.0808 C8H10N+ 1 120.0808 0.49
121.0284 C7H5O2+ 1 121.0284 0.26
122.06 C7H8NO+ 1 122.06 -0.32
123.0804 C8H11O+ 1 123.0804 -0.68
124.112 C8H14N+ 1 124.1121 -0.87
125.0595 C7H9O2+ 1 125.0597 -1.88
128.062 C10H8+ 1 128.0621 -0.07
129.0699 C10H9+ 1 129.0699 -0.16
131.0492 C9H7O+ 1 131.0491 0.42
132.0808 C9H10N+ 1 132.0808 -0.18
133.0284 C8H5O2+ 1 133.0284 -0.17
133.0647 C9H9O+ 1 133.0648 -0.34
134.0601 C8H8NO+ 1 134.06 0.16
134.0964 C9H12N+ 1 134.0964 -0.13
135.0678 C8H9NO+ 1 135.0679 -0.5
136.0394 C7H6NO2+ 1 136.0393 0.38
136.0757 C8H10NO+ 1 136.0757 0.2
137.0835 C8H11NO+ 1 137.0835 0
138.0913 C8H12NO+ 1 138.0913 -0.2
139.0541 C11H7+ 1 139.0542 -0.94
140.0495 C10H6N+ 1 140.0495 0.09
140.0623 C11H8+ 1 140.0621 1.49
141.0698 C11H9+ 1 141.0699 -0.24
142.0777 C11H10+ 1 142.0777 -0.22
143.0493 C10H7O+ 1 143.0491 1.14
144.0571 C10H8O+ 1 144.057 0.73
145.0646 C10H9O+ 1 145.0648 -1.36
146.06 C9H8NO+ 1 146.06 -0.06
148.0395 C8H6NO2+ 1 148.0393 1.06
149.0233 C8H5O3+ 1 149.0233 -0.01
150.0912 C9H12NO+ 1 150.0913 -0.9
152.062 C12H8+ 1 152.0621 -0.64
153.0698 C12H9+ 1 153.0699 -0.22
154.0651 C11H8N+ 1 154.0651 -0.28
154.0782 C12H10+ 1 154.0777 3.07
155.0492 C11H7O+ 1 155.0491 0.27
155.073 C11H9N+ 1 155.073 0.04
155.0852 C12H11+ 1 155.0855 -2.15
156.057 C11H8O+ 1 156.057 0.19
156.0807 C11H10N+ 1 156.0808 -0.34
157.0648 C11H9O+ 1 157.0648 0.21
159.0442 C10H7O2+ 1 159.0441 0.68
162.0555 C9H8NO2+ 1 162.055 3.09
163.039 C9H7O3+ 1 163.039 -0.05
164.0705 C9H10NO2+ 1 164.0706 -0.35
164.107 C10H14NO+ 1 164.107 0.06
165.0574 C12H7N+ 1 165.0573 0.66
165.0699 C13H9+ 1 165.0699 0.09
166.0652 C12H8N+ 1 166.0651 0.22
166.1226 C10H16NO+ 1 166.1226 -0.08
167.0338 C8H7O4+ 1 167.0339 -0.48
167.0491 C12H7O+ 1 167.0491 -0.19
167.0732 C12H9N+ 1 167.073 1.33
167.0855 C13H11+ 1 167.0855 -0.24
168.057 C12H8O+ 1 168.057 0.29
168.0806 C12H10N+ 1 168.0808 -0.84
169.0649 C12H9O+ 1 169.0648 0.75
170.0361 C11H6O2+ 1 170.0362 -0.89
170.06 C11H8NO+ 1 170.06 -0.11
171.0442 C11H7O2+ 1 171.0441 0.56
171.08 C12H11O+ 1 171.0804 -2.79
176.062 C14H8+ 1 176.0621 -0.34
177.0697 C14H9+ 1 177.0699 -0.84
178.0652 C13H8N+ 1 178.0651 0.14
178.0778 C14H10+ 1 178.0777 0.47
179.0488 C13H7O+ 1 179.0491 -1.69
179.0727 C13H9N+ 2 179.073 -1.12
180.0444 C12H6NO+ 1 180.0444 0.31
180.0573 C13H8O+ 1 180.057 1.65
180.0808 C13H10N+ 2 180.0808 -0.08
181.0502 C9H9O4+ 2 181.0495 3.41
181.0647 C13H9O+ 1 181.0648 -0.7
182.06 C12H8NO+ 2 182.06 -0.16
182.0965 C13H12N+ 1 182.0964 0.38
183.0438 C12H7O2+ 1 183.0441 -1.19
183.0676 C12H9NO+ 2 183.0679 -1.23
183.082 C13H11O+ 1 183.0804 8.34
183.1046 C13H13N+ 1 183.1043 1.81
184.0518 C12H8O2+ 1 184.0519 -0.17
184.0757 C12H10NO+ 2 184.0757 -0.04
185.0592 C12H9O2+ 1 185.0597 -2.87
192.0807 C14H10N+ 2 192.0808 -0.64
193.052 C13H7NO+ 2 193.0522 -1.28
193.0652 C14H9O+ 1 193.0648 1.87
193.0887 C14H11N+ 2 193.0886 0.42
194.0603 C13H8NO+ 1 194.06 1.19
194.072 C14H10O+ 1 194.0726 -2.99
194.0964 C14H12N+ 2 194.0964 -0.03
195.0441 C13H7O2+ 1 195.0441 0.38
195.068 C13H9NO+ 2 195.0679 0.9
195.0804 C14H11O+ 1 195.0804 -0.13
195.1041 C14H13N+ 2 195.1043 -1.02
196.0519 C13H8O2+ 1 196.0519 0.02
196.0757 C13H10NO+ 2 196.0757 -0.01
197.0597 C13H9O2+ 1 197.0597 0.12
198.055 C12H8NO2+ 1 198.055 0.08
198.0674 C13H10O2+ 1 198.0675 -0.47
198.0911 C13H12NO+ 2 198.0913 -1.43
199.039 C12H7O3+ 2 199.039 0.06
204.0808 C15H10N+ 2 204.0808 0.06
205.0648 C15H9O+ 1 205.0648 0.19
206.0602 C14H8NO+ 2 206.06 0.75
207.0436 C14H7O2+ 1 207.0441 -2.37
207.0678 C14H9NO+ 2 207.0679 -0.19
208.0757 C14H10NO+ 2 208.0757 -0.16
209.0598 C14H9O2+ 1 209.0597 0.62
209.0833 C14H11NO+ 2 209.0835 -0.94
210.0552 C13H8NO2+ 1 210.055 1.24
210.0666 C14H10O2+ 1 210.0675 -4.51
210.0914 C14H12NO+ 2 210.0913 0.18
211.0627 C13H9NO2+ 1 211.0628 -0.26
211.0742 C14H11O2+ 1 211.0754 -5.62
212.0466 C13H8O3+ 2 212.0468 -1
212.0706 C13H10NO2+ 1 212.0706 -0.16
214.0878 C13H12NO2+ 1 214.0863 7.23
220.0755 C15H10NO+ 2 220.0757 -0.7
221.0597 C15H9O2+ 1 221.0597 0.04
221.0835 C15H11NO+ 2 221.0835 -0.26
222.055 C14H8NO2+ 1 222.055 0.35
222.0914 C15H12NO+ 2 222.0913 0.24
223.039 C14H7O3+ 2 223.039 -0.01
223.0632 C14H9NO2+ 1 223.0628 1.81
223.075 C15H11O2+ 1 223.0754 -1.62
224.0705 C14H10NO2+ 1 224.0706 -0.29
224.1063 C15H14NO+ 2 224.107 -3.25
225.0546 C14H9O3+ 2 225.0546 -0.1
225.0782 C14H11NO2+ 1 225.0784 -1.07
226.0497 C13H8NO3+ 1 226.0499 -0.54
226.0616 C14H10O3+ 1 226.0624 -3.92
226.0862 C14H12NO2+ 1 226.0863 -0.37
227.0577 C13H9NO3+ 1 227.0577 -0.17
228.0415 C13H8O4+ 2 228.0417 -1.13
232.0756 C16H10NO+ 2 232.0757 -0.46
233.0833 C16H11NO+ 2 233.0835 -0.96
234.0549 C15H8NO2+ 1 234.055 -0.12
235.0627 C15H9NO2+ 1 235.0628 -0.22
236.0703 C15H10NO2+ 1 236.0706 -1.17
238.05 C14H8NO3+ 1 238.0499 0.65
238.0861 C15H12NO2+ 1 238.0863 -0.73
239.0575 C14H9NO3+ 1 239.0577 -0.79
239.0936 C15H13NO2+ 1 239.0941 -1.85
240.1018 C15H14NO2+ 1 240.1019 -0.29
248.0708 C16H10NO2+ 1 248.0706 0.68
249.0784 C16H11NO2+ 1 249.0784 -0.16
250.0861 C16H12NO2+ 1 250.0863 -0.68
251.0577 C15H9NO3+ 1 251.0577 -0.08
252.0654 C15H10NO3+ 1 252.0655 -0.3
253.0736 C15H11NO3+ 1 253.0733 0.87
255.0527 C14H9NO4+ 1 255.0526 0.4
266.0811 C16H12NO3+ 1 266.0812 -0.36
267.0896 C16H13NO3+ 1 267.089 2.34
268.0969 C16H14NO3+ 1 268.0968 0.25
270.0762 C15H12NO4+ 1 270.0761 0.42
PK$NUM_PEAK: 207
PK$PEAK: m/z int. rel.int.
53.0021 5755 3
53.0385 20818.6 12
54.0339 3883.7 2
55.0179 21911.7 13
56.0495 5391.4 3
58.0652 41300.2 25
65.0385 740190.6 451
67.0416 4174.9 2
67.0541 14781.2 9
68.013 26693.6 16
68.0495 12795.5 7
69.0333 6481.4 3
70.065 10595.7 6
72.0443 7943.5 4
72.0807 71143 43
74.0964 4797.9 2
77.0386 5797.9 3
79.0542 34432.5 21
80.0494 42956.2 26
81.0335 5882.2 3
81.0573 10834.5 6
82.0412 17643.8 10
82.0651 23461.5 14
83.0492 6463.4 3
91.0542 196908.5 120
92.0495 65538.5 39
93.0335 196407.2 119
93.0699 37940.5 23
94.0413 13663.9 8
94.0651 24592.1 15
95.0491 78750 48
96.0443 12423.8 7
96.0807 7327.9 4
98.0363 20113.4 12
98.0963 8340.7 5
100.0757 3765.3 2
103.0543 32671.4 19
104.0495 8272.8 5
105.0335 146467 89
105.0699 19926.8 12
106.0651 19225.5 11
108.0443 39603.7 24
108.0808 15397.9 9
109.0522 218020.5 133
109.0647 32757.5 19
110.06 195147.1 119
110.0964 13476.2 8
111.044 195007.2 118
115.0542 34684.9 21
117.0569 3451.6 2
118.065 31989.4 19
119.0128 10188 6
119.0729 8470 5
120.0442 20236.8 12
120.0808 37640 22
121.0284 990632 604
122.06 598504.1 365
123.0804 10302.4 6
124.112 6355.4 3
125.0595 5395.9 3
128.062 17896 10
129.0699 41777.2 25
131.0492 13090.6 7
132.0808 4304.5 2
133.0284 65973 40
133.0647 4860.6 2
134.0601 20311.5 12
134.0964 12836.8 7
135.0678 6450 3
136.0394 13277.5 8
136.0757 264807 161
137.0835 153786.6 93
138.0913 312102.5 190
139.0541 56954.1 34
140.0495 5381.8 3
140.0623 10253.5 6
141.0698 108608.1 66
142.0777 6671.8 4
143.0493 26745.7 16
144.0571 4177.2 2
145.0646 6202.8 3
146.06 13437.8 8
148.0395 32758.9 19
149.0233 1637520.6 999
150.0912 34561 21
152.062 56828 34
153.0698 79920 48
154.0651 16930.7 10
154.0782 4413.7 2
155.0492 10830.5 6
155.073 8129.5 4
155.0852 5998.5 3
156.057 7883.6 4
156.0807 8406.3 5
157.0648 37051.2 22
159.0442 17060.9 10
162.0555 4340.1 2
163.039 25911.5 15
164.0705 377146 230
164.107 135586.1 82
165.0574 3810.8 2
165.0699 55691.6 33
166.0652 25493.7 15
166.1226 203243.1 123
167.0338 10153.5 6
167.0491 62824.4 38
167.0732 33483.9 20
167.0855 19621.7 11
168.057 61075.3 37
168.0806 26388 16
169.0649 42480.9 25
170.0361 13391.6 8
170.06 12021.5 7
171.0442 17865.9 10
171.08 6297.4 3
176.062 7467.6 4
177.0697 15418.1 9
178.0652 11346.7 6
178.0778 10745.7 6
179.0488 5615.7 3
179.0727 5610 3
180.0444 10407 6
180.0573 18441.2 11
180.0808 59014 36
181.0502 34999.6 21
181.0647 94370.1 57
182.06 43114.4 26
182.0965 14823.9 9
183.0438 26802.7 16
183.0676 25777.3 15
183.082 3459.1 2
183.1046 3919.9 2
184.0518 63353.2 38
184.0757 5482.1 3
185.0592 16695.6 10
192.0807 6496.2 3
193.052 7169 4
193.0652 5037.6 3
193.0887 9335.1 5
194.0603 16119.3 9
194.072 7605.4 4
194.0964 41158.1 25
195.0441 55002 33
195.068 27450.2 16
195.0804 16452.5 10
195.1041 18452.6 11
196.0519 123259.9 75
196.0757 119861.9 73
197.0597 196902.6 120
198.055 68916.9 42
198.0674 27654.3 16
198.0911 10435.9 6
199.039 16357.1 9
204.0808 36508.9 22
205.0648 7676.3 4
206.0602 34111.7 20
207.0436 5732.8 3
207.0678 13649.1 8
208.0757 185158.8 112
209.0598 37734.7 23
209.0833 10541.7 6
210.0552 53554.5 32
210.0666 5040.4 3
210.0914 34773.4 21
211.0627 107088.2 65
211.0742 6504.1 3
212.0466 10728.3 6
212.0706 145813.4 88
214.0878 4839.4 2
220.0755 56128.1 34
221.0597 8263.5 5
221.0835 11988 7
222.055 42695.1 26
222.0914 53442.8 32
223.039 106864.5 65
223.0632 11671.9 7
223.075 9360.8 5
224.0705 509734.5 310
224.1063 36897.6 22
225.0546 77234.3 47
225.0782 51620.4 31
226.0497 18407.6 11
226.0616 5744.4 3
226.0862 37398.4 22
227.0577 7964.6 4
228.0415 28785.7 17
232.0756 42501.5 25
233.0833 31029.4 18
234.0549 61013.6 37
235.0627 43841.6 26
236.0703 18392.5 11
238.05 50619.3 30
238.0861 67138.1 40
239.0575 28281.8 17
239.0936 31748.1 19
240.1018 873010.2 532
248.0708 27716.5 16
249.0784 16187.2 9
250.0861 36305.1 22
251.0577 13246.8 8
252.0654 467949.8 285
253.0736 7538.1 4
255.0527 11777.9 7
266.0811 530852.2 323
267.0896 8822.2 5
268.0969 11362.3 6
270.0762 18469.1 11
//
