ACCESSION: MSBNK-LCSB-LU030306
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_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9105
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9103
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.555 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 314.1387
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 17357449.75
MS$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$SPLASH: splash10-00xr-3920000000-ca231952b2a9d7e871bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.76
53.0387 C4H5+ 1 53.0386 1.61
54.0339 C3H4N+ 1 54.0338 0.65
55.0179 C3H3O+ 1 55.0178 0.88
55.0543 C4H7+ 1 55.0542 0.73
58.0651 C3H8N+ 1 58.0651 -0.19
65.0386 C5H5+ 1 65.0386 -0.2
67.0416 C4H5N+ 1 67.0417 -0.4
67.0542 C5H7+ 1 67.0542 -0.89
68.0131 C3H2NO+ 1 68.0131 -0.21
68.0494 C4H6N+ 1 68.0495 -0.56
68.997 C3HO2+ 1 68.9971 -0.84
69.0335 C4H5O+ 1 69.0335 -0.08
70.0651 C4H8N+ 1 70.0651 -0.74
72.0443 C3H6NO+ 1 72.0444 -0.57
72.0807 C4H10N+ 1 72.0808 -1.53
77.0387 C6H5+ 1 77.0386 1.19
78.0339 C5H4N+ 1 78.0338 0.92
79.0542 C6H7+ 1 79.0542 -0.15
80.0494 C5H6N+ 1 80.0495 -0.44
81.0574 C5H7N+ 1 81.0573 0.85
82.0413 C5H6O+ 1 82.0413 0.04
82.0651 C5H8N+ 1 82.0651 0.16
83.0492 C5H7O+ 1 83.0491 1.29
89.0387 C7H5+ 1 89.0386 1
91.0543 C7H7+ 1 91.0542 0.52
92.0494 C6H6N+ 1 92.0495 -0.35
93.0335 C6H5O+ 1 93.0335 0.55
93.0572 C6H7N+ 1 93.0573 -0.58
94.0413 C6H6O+ 1 94.0413 0.24
94.0652 C6H8N+ 1 94.0651 0.43
95.0492 C6H7O+ 1 95.0491 0.19
96.0444 C5H6NO+ 1 96.0444 0.41
96.0808 C6H10N+ 1 96.0808 0.64
98.0363 C5H6O2+ 1 98.0362 0.52
103.0542 C8H7+ 1 103.0542 0.18
104.0494 C7H6N+ 1 104.0495 -0.42
105.0335 C7H5O+ 1 105.0335 0.41
106.0651 C7H8N+ 1 106.0651 -0.18
107.0492 C7H7O+ 1 107.0491 0.98
108.0444 C6H6NO+ 1 108.0444 0.05
108.0808 C7H10N+ 1 108.0808 -0.1
109.0523 C6H7NO+ 1 109.0522 0.65
110.0601 C6H8NO+ 1 110.06 0.54
110.0965 C7H12N+ 1 110.0964 0.26
111.0441 C6H7O2+ 1 111.0441 0.35
115.0542 C9H7+ 1 115.0542 0.19
118.0651 C8H8N+ 1 118.0651 -0.07
119.0128 C7H3O2+ 1 119.0128 0.54
119.073 C8H9N+ 1 119.073 0.16
120.0446 C7H6NO+ 1 120.0444 1.47
120.0809 C8H10N+ 1 120.0808 1.08
121.0285 C7H5O2+ 1 121.0284 0.97
122.0601 C7H8NO+ 1 122.06 0.13
125.0598 C7H9O2+ 1 125.0597 0.37
127.0543 C10H7+ 1 127.0542 0.25
128.0621 C10H8+ 1 128.0621 0.45
129.0699 C10H9+ 1 129.0699 0.35
130.0288 C8H4NO+ 1 130.0287 0.34
131.0492 C9H7O+ 1 131.0491 0.33
132.0809 C9H10N+ 1 132.0808 0.89
133.0285 C8H5O2+ 1 133.0284 0.55
133.0525 C8H7NO+ 1 133.0522 1.88
134.0601 C8H8NO+ 1 134.06 0.18
134.0964 C9H12N+ 1 134.0964 -0.11
135.068 C8H9NO+ 1 135.0679 0.76
136.0758 C8H10NO+ 1 136.0757 0.56
137.0836 C8H11NO+ 1 137.0835 0.46
138.0914 C8H12NO+ 1 138.0913 0.59
139.0542 C11H7+ 1 139.0542 0.07
140.0621 C11H8+ 1 140.0621 0.53
141.0699 C11H9+ 1 141.0699 0
142.0654 C10H8N+ 1 142.0651 1.87
142.0779 C11H10+ 1 142.0777 1.74
143.0492 C10H7O+ 1 143.0491 0.21
144.0566 C10H8O+ 1 144.057 -2.2
145.0649 C10H9O+ 1 145.0648 0.46
146.0604 C9H8NO+ 1 146.06 2.49
148.0394 C8H6NO2+ 1 148.0393 0.39
149.0234 C8H5O3+ 1 149.0233 0.55
150.0916 C9H12NO+ 1 150.0913 1.59
151.0542 C12H7+ 1 151.0542 0.1
152.0621 C12H8+ 1 152.0621 0.02
153.0699 C12H9+ 1 153.0699 0.15
154.0652 C11H8N+ 1 154.0651 0.48
154.0782 C12H10+ 1 154.0777 2.94
155.0492 C11H7O+ 1 155.0491 0.44
155.073 C11H9N+ 1 155.073 0.5
156.0569 C11H8O+ 1 156.057 -0.22
156.0807 C11H10N+ 1 156.0808 -0.65
157.0649 C11H9O+ 1 157.0648 0.96
159.0441 C10H7O2+ 1 159.0441 0.47
163.0389 C9H7O3+ 1 163.039 -0.63
164.0706 C9H10NO2+ 1 164.0706 0.19
164.107 C10H14NO+ 1 164.107 0.05
165.0699 C13H9+ 1 165.0699 0.17
166.0496 C8H8NO3+ 1 166.0499 -1.46
166.0652 C12H8N+ 1 166.0651 0.48
166.1224 C10H16NO+ 2 166.1226 -1.2
167.0492 C12H7O+ 1 167.0491 0.35
167.0729 C12H9N+ 1 167.073 -0.05
167.0857 C13H11+ 1 167.0855 0.94
168.057 C12H8O+ 1 168.057 0.36
168.0808 C12H10N+ 1 168.0808 0.33
169.0649 C12H9O+ 1 169.0648 0.38
170.0363 C11H6O2+ 1 170.0362 0.18
170.0601 C11H8NO+ 1 170.06 0.41
170.0726 C12H10O+ 1 170.0726 -0.14
171.0441 C11H7O2+ 1 171.0441 0.19
176.0624 C14H8+ 1 176.0621 2.24
177.0701 C14H9+ 1 177.0699 1.47
178.0653 C13H8N+ 1 178.0651 1.16
178.0779 C14H10+ 1 178.0777 0.97
179.0495 C13H7O+ 1 179.0491 2.14
179.0729 C13H9N+ 2 179.073 -0.28
180.0445 C12H6NO+ 1 180.0444 0.64
180.057 C13H8O+ 1 180.057 0.45
180.0809 C13H10N+ 1 180.0808 0.42
181.0497 C9H9O4+ 2 181.0495 0.96
181.0648 C13H9O+ 1 181.0648 -0.12
182.0602 C12H8NO+ 1 182.06 0.83
182.0728 C13H10O+ 1 182.0726 0.9
182.0966 C13H12N+ 1 182.0964 1.12
183.0441 C12H7O2+ 1 183.0441 0.13
183.0678 C12H9NO+ 2 183.0679 -0.15
183.0814 C13H11O+ 1 183.0804 5.33
184.052 C12H8O2+ 1 184.0519 0.65
184.0758 C12H10NO+ 2 184.0757 0.37
185.0599 C12H9O2+ 1 185.0597 0.83
190.0654 C14H8N+ 1 190.0651 1.55
192.0809 C14H10N+ 2 192.0808 0.39
193.0526 C13H7NO+ 1 193.0522 1.96
193.0648 C14H9O+ 1 193.0648 -0.03
193.089 C14H11N+ 1 193.0886 2.08
194.0602 C13H8NO+ 2 194.06 0.95
194.0964 C14H12N+ 2 194.0964 0.12
195.0443 C13H7O2+ 1 195.0441 1.08
195.0678 C13H9NO+ 2 195.0679 -0.27
196.0521 C13H8O2+ 1 196.0519 1.03
196.0757 C13H10NO+ 2 196.0757 0.06
197.0598 C13H9O2+ 1 197.0597 0.51
198.0552 C12H8NO2+ 1 198.055 1.08
198.0658 C13H10O2+ 1 198.0675 -8.95
198.0913 C13H12NO+ 2 198.0913 0.04
199.0391 C12H7O3+ 2 199.039 0.44
204.0809 C15H10N+ 2 204.0808 0.44
205.065 C15H9O+ 1 205.0648 1.09
206.0601 C14H8NO+ 2 206.06 0.53
207.0441 C14H7O2+ 1 207.0441 0.21
207.068 C14H9NO+ 2 207.0679 0.63
208.0758 C14H10NO+ 2 208.0757 0.58
209.0596 C14H9O2+ 1 209.0597 -0.39
209.0837 C14H11NO+ 2 209.0835 0.82
210.0552 C13H8NO2+ 1 210.055 1.1
210.0662 C14H10O2+ 1 210.0675 -6.54
210.0914 C14H12NO+ 2 210.0913 0.19
211.0628 C13H9NO2+ 1 211.0628 0.33
212.0707 C13H10NO2+ 1 212.0706 0.42
220.0756 C15H10NO+ 2 220.0757 -0.2
221.0482 C14H7NO2+ 1 221.0471 4.63
221.0599 C15H9O2+ 1 221.0597 0.82
222.0548 C14H8NO2+ 1 222.055 -0.72
222.0909 C15H12NO+ 2 222.0913 -1.79
223.0391 C14H7O3+ 2 223.039 0.43
223.0627 C14H9NO2+ 1 223.0628 -0.15
224.0706 C14H10NO2+ 1 224.0706 0.15
225.0547 C14H9O3+ 2 225.0546 0.14
225.0785 C14H11NO2+ 1 225.0784 0.31
226.0501 C13H8NO3+ 1 226.0499 1.12
226.0624 C14H10O3+ 2 226.0624 -0.04
226.0863 C14H12NO2+ 1 226.0863 0.41
227.0576 C13H9NO3+ 1 227.0577 -0.47
228.0417 C13H8O4+ 2 228.0417 0.11
232.0752 C16H10NO+ 2 232.0757 -2
233.0836 C16H11NO+ 2 233.0835 0.2
234.055 C15H8NO2+ 1 234.055 0.39
235.0628 C15H9NO2+ 1 235.0628 0.15
236.0704 C15H10NO2+ 1 236.0706 -0.86
237.0421 C14H7NO3+ 1 237.042 0.43
238.0498 C14H8NO3+ 1 238.0499 -0.13
238.0864 C15H12NO2+ 1 238.0863 0.54
239.058 C14H9NO3+ 1 239.0577 1.24
240.102 C15H14NO2+ 1 240.1019 0.46
248.0709 C16H10NO2+ 1 248.0706 1.29
249.0788 C16H11NO2+ 1 249.0784 1.55
250.0858 C16H12NO2+ 1 250.0863 -1.67
251.0576 C15H9NO3+ 1 251.0577 -0.21
252.0655 C15H10NO3+ 1 252.0655 0.12
255.0528 C14H9NO4+ 1 255.0526 0.57
266.0812 C16H12NO3+ 1 266.0812 0.1
PK$NUM_PEAK: 190
PK$PEAK: m/z int. rel.int.
53.0022 15469.6 9
53.0387 31638.5 20
54.0339 3461.9 2
55.0179 32175.2 20
55.0543 5678.9 3
58.0651 25098.5 15
65.0386 1579519.5 999
67.0416 9762.3 6
67.0542 21281.5 13
68.0131 35433.9 22
68.0494 11349.4 7
68.997 6607.2 4
69.0335 10913.5 6
70.0651 9401.1 5
72.0443 5842 3
72.0807 28352.7 17
77.0387 8641.8 5
78.0339 3967.3 2
79.0542 26951.5 17
80.0494 141153.3 89
81.0574 19180.2 12
82.0413 28874.8 18
82.0651 32485.8 20
83.0492 12491.2 7
89.0387 6016 3
91.0543 69247.3 43
92.0494 76122.8 48
93.0335 226303.6 143
93.0572 18078.3 11
94.0413 43391.5 27
94.0652 41252.1 26
95.0492 115448.1 73
96.0444 13189.7 8
96.0808 4096.9 2
98.0363 26093.2 16
103.0542 35080.9 22
104.0494 20859.2 13
105.0335 239510.1 151
106.0651 34413.2 21
107.0492 4922.9 3
108.0444 144483.4 91
108.0808 21561.6 13
109.0523 232871.7 147
110.0601 128970.5 81
110.0965 10496.3 6
111.0441 278036.8 175
115.0542 158127.5 100
118.0651 25457.8 16
119.0128 33971.7 21
119.073 6292.3 3
120.0446 23461.8 14
120.0809 18952.1 11
121.0285 753860.6 476
122.0601 605503.6 382
125.0598 5154 3
127.0543 14598.3 9
128.0621 55245 34
129.0699 58750.1 37
130.0288 6101.5 3
131.0492 10053.7 6
132.0809 7588.5 4
133.0285 46167.7 29
133.0525 3658.8 2
134.0601 29826.5 18
134.0964 12071.9 7
135.068 11168.4 7
136.0758 243510.7 154
137.0836 48416.5 30
138.0914 88173.7 55
139.0542 289205.7 182
140.0621 38430.3 24
141.0699 200038.9 126
142.0654 6240.3 3
142.0779 6328.7 4
143.0492 46037.8 29
144.0566 8591.1 5
145.0649 22707.1 14
146.0604 12055.4 7
148.0394 29117.2 18
149.0234 626498.8 396
150.0916 35380.5 22
151.0542 8744.4 5
152.0621 156823.6 99
153.0699 123490.1 78
154.0652 61002.5 38
154.0782 3850 2
155.0492 22191.6 14
155.073 7904.6 4
156.0569 18907.8 11
156.0807 21177.7 13
157.0649 37360.3 23
159.0441 10727.4 6
163.0389 7715.1 4
164.0706 257678.7 162
164.107 51231.5 32
165.0699 94704.1 59
166.0496 15197.1 9
166.0652 63978.1 40
166.1224 25795.2 16
167.0492 185480.4 117
167.0729 72633.2 45
167.0857 13183.5 8
168.057 124376.2 78
168.0808 50657.7 32
169.0649 118895.7 75
170.0363 26201.5 16
170.0601 15844.8 10
170.0726 5323.8 3
171.0441 20526.3 12
176.0624 18344.7 11
177.0701 17281.9 10
178.0653 49343.2 31
178.0779 7448.2 4
179.0495 9635.4 6
179.0729 8755.7 5
180.0445 21407.6 13
180.057 24092.2 15
180.0809 68467.5 43
181.0497 14531.4 9
181.0648 89016.4 56
182.0602 61902.9 39
182.0728 3927.5 2
182.0966 13973.8 8
183.0441 44488.5 28
183.0678 41751.3 26
183.0814 5443.8 3
184.052 132591.8 83
184.0758 16376.6 10
185.0599 11699.2 7
190.0654 15767.6 9
192.0809 15041.6 9
193.0526 16035.7 10
193.0648 7047.4 4
193.089 10343.8 6
194.0602 29408.1 18
194.0964 31494.7 19
195.0443 112896.8 71
195.0678 73880.9 46
196.0521 172531.7 109
196.0757 177040.8 111
197.0598 220094.2 139
198.0552 39352.1 24
198.0658 6540.9 4
198.0913 8586.8 5
199.0391 5874.1 3
204.0809 39040.4 24
205.065 9507.4 6
206.0601 61194.1 38
207.0441 7992.7 5
207.068 14003.8 8
208.0758 112870.8 71
209.0596 19544 12
209.0837 10175.3 6
210.0552 54457.8 34
210.0662 4333.8 2
210.0914 35260.6 22
211.0628 109195.1 69
212.0707 189830.5 120
220.0756 71696.6 45
221.0482 5385.2 3
221.0599 10450 6
222.0548 22050.3 13
222.0909 27878.1 17
223.0391 79261.4 50
223.0627 55260.1 34
224.0706 330197.6 208
225.0547 29219.9 18
225.0785 60766.1 38
226.0501 11131.7 7
226.0624 3170.3 2
226.0863 12378.2 7
227.0576 41254.9 26
228.0417 103993.6 65
232.0752 19226.2 12
233.0836 12886.5 8
234.055 50800 32
235.0628 21876.3 13
236.0704 11295.3 7
237.0421 15286.6 9
238.0498 54325.9 34
238.0864 37004.1 23
239.058 11741.7 7
240.102 267031.1 168
248.0709 22858.9 14
249.0788 5456.2 3
250.0858 5781.3 3
251.0576 15279.6 9
252.0655 95151.7 60
255.0528 53365.5 33
266.0812 236638.6 149
//
