ACCESSION: MSBNK-LCSB-LU030304
RECORD_TITLE: 2-[4-(Diethylamino)-2-hydroxybenzoyl]benzoic acid; LC-ESI-QFT; MS2; CE: 60; 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 9206
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9201
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 33978775.5
MS$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$SPLASH: splash10-0002-0950000000-ea3ff3bae88caaa6aba0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 1.04
55.0179 C3H3O+ 1 55.0178 0.33
56.0495 C3H6N+ 1 56.0495 -0.03
58.0651 C3H8N+ 1 58.0651 0.14
65.0385 C5H5+ 1 65.0386 -0.77
67.0542 C5H7+ 1 67.0542 -0.87
68.013 C3H2NO+ 1 68.0131 -1.31
68.0494 C4H6N+ 1 68.0495 -1.1
70.0651 C4H8N+ 1 70.0651 -0.6
72.0807 C4H10N+ 1 72.0808 -0.86
74.0965 C4H12N+ 1 74.0964 1.27
77.0386 C6H5+ 1 77.0386 0.41
79.0542 C6H7+ 1 79.0542 0.11
80.0495 C5H6N+ 1 80.0495 0.12
81.0573 C5H7N+ 1 81.0573 -0.5
82.0651 C5H8N+ 1 82.0651 -0.14
91.0542 C7H7+ 1 91.0542 0.16
92.0495 C6H6N+ 1 92.0495 0.38
93.0335 C6H5O+ 1 93.0335 0.05
93.0573 C6H7N+ 1 93.0573 0.32
93.0699 C7H9+ 1 93.0699 0.04
94.0413 C6H6O+ 1 94.0413 0.07
94.0651 C6H8N+ 1 94.0651 0.17
95.0492 C6H7O+ 1 95.0491 0.18
96.0444 C5H6NO+ 1 96.0444 -0.16
96.0808 C6H10N+ 1 96.0808 -0.01
98.0362 C5H6O2+ 1 98.0362 0.04
98.0965 C6H12N+ 1 98.0964 0.44
100.0756 C5H10NO+ 1 100.0757 -0.79
103.0542 C8H7+ 1 103.0542 -0.12
105.0335 C7H5O+ 1 105.0335 -0.32
105.0699 C8H9+ 1 105.0699 -0.25
106.0651 C7H8N+ 1 106.0651 -0.25
107.0495 C7H7O+ 1 107.0491 3.76
108.0443 C6H6NO+ 1 108.0444 -0.66
108.0807 C7H10N+ 1 108.0808 -0.31
109.0522 C6H7NO+ 1 109.0522 0.01
109.0647 C7H9O+ 1 109.0648 -0.85
110.06 C6H8NO+ 1 110.06 -0.16
111.044 C6H7O2+ 1 111.0441 -0.34
115.0542 C9H7+ 1 115.0542 -0.42
118.065 C8H8N+ 1 118.0651 -0.67
119.073 C8H9N+ 1 119.073 0.26
120.0444 C7H6NO+ 1 120.0444 -0.33
120.0808 C8H10N+ 1 120.0808 0.11
121.0284 C7H5O2+ 1 121.0284 0.07
122.06 C7H8NO+ 1 122.06 -0.32
123.0805 C8H11O+ 1 123.0804 0.19
124.1121 C8H14N+ 1 124.1121 0.48
129.0699 C10H9+ 1 129.0699 0.08
131.0492 C9H7O+ 1 131.0491 0.54
133.0284 C8H5O2+ 1 133.0284 -0.17
133.0647 C9H9O+ 1 133.0648 -0.92
133.0884 C9H11N+ 1 133.0886 -1.88
134.0599 C8H8NO+ 1 134.06 -0.75
134.0965 C9H12N+ 1 134.0964 0.21
136.0757 C8H10NO+ 1 136.0757 0.31
137.0835 C8H11NO+ 1 137.0835 0.22
138.0913 C8H12NO+ 1 138.0913 -0.09
139.0543 C11H7+ 1 139.0542 0.27
141.0699 C11H9+ 1 141.0699 -0.13
146.0598 C9H8NO+ 1 146.06 -1.32
148.0393 C8H6NO2+ 1 148.0393 0.03
149.0233 C8H5O3+ 1 149.0233 -0.01
150.0912 C9H12NO+ 1 150.0913 -0.8
152.0621 C12H8+ 1 152.0621 0.46
153.0698 C12H9+ 1 153.0699 -0.52
155.0855 C12H11+ 1 155.0855 -0.18
157.0648 C11H9O+ 1 157.0648 0.21
159.044 C10H7O2+ 1 159.0441 -0.57
163.0389 C9H7O3+ 1 163.039 -0.62
164.0706 C9H10NO2+ 1 164.0706 -0.26
164.107 C10H14NO+ 1 164.107 -0.03
165.0698 C13H9+ 1 165.0699 -0.28
166.1226 C10H16NO+ 1 166.1226 -0.08
167.034 C8H7O4+ 1 167.0339 0.62
167.0493 C12H7O+ 1 167.0491 1.18
167.0731 C12H9N+ 1 167.073 0.69
167.0856 C13H11+ 1 167.0855 0.22
168.0569 C12H8O+ 1 168.057 -0.62
168.0806 C12H10N+ 1 168.0808 -0.93
169.0648 C12H9O+ 1 169.0648 -0.24
171.0439 C11H7O2+ 1 171.0441 -0.87
171.0801 C12H11O+ 1 171.0804 -1.81
177.0697 C14H9+ 1 177.0699 -1.27
179.0857 C14H11+ 1 179.0855 0.74
180.0568 C13H8O+ 1 180.057 -0.9
180.0806 C13H10N+ 2 180.0808 -1.1
181.0496 C9H9O4+ 2 181.0495 0.63
181.0646 C13H9O+ 1 181.0648 -1.13
182.0599 C12H8NO+ 2 182.06 -1
183.0443 C12H7O2+ 1 183.0441 1.14
183.0678 C12H9NO+ 2 183.0679 -0.48
183.104 C13H13N+ 2 183.1043 -1.52
184.0522 C12H8O2+ 1 184.0519 1.65
184.0752 C12H10NO+ 2 184.0757 -2.77
185.0595 C12H9O2+ 1 185.0597 -1.06
194.0605 C13H8NO+ 1 194.06 2.29
194.0726 C14H10O+ 1 194.0726 0.16
194.0965 C14H12N+ 2 194.0964 0.21
195.044 C13H7O2+ 1 195.0441 -0.48
195.0681 C13H9NO+ 2 195.0679 1.13
195.0805 C14H11O+ 1 195.0804 0.26
195.1043 C14H13N+ 2 195.1043 0.46
196.0518 C13H8O2+ 1 196.0519 -0.3
196.0755 C13H10NO+ 2 196.0757 -0.87
197.0597 C13H9O2+ 1 197.0597 0.2
198.055 C12H8NO2+ 1 198.055 0.16
198.0674 C13H10O2+ 1 198.0675 -0.63
198.091 C13H12NO+ 2 198.0913 -1.73
199.0389 C12H7O3+ 2 199.039 -0.17
199.0756 C13H11O2+ 1 199.0754 1.24
204.0806 C15H10N+ 2 204.0808 -0.91
205.0646 C15H9O+ 1 205.0648 -1
206.0609 C14H8NO+ 1 206.06 4.23
207.0685 C14H9NO+ 1 207.0679 3.05
208.0757 C14H10NO+ 2 208.0757 -0.02
209.0595 C14H9O2+ 1 209.0597 -1.2
209.0828 C14H11NO+ 2 209.0835 -3.49
210.0547 C13H8NO2+ 1 210.055 -1.23
210.0665 C14H10O2+ 1 210.0675 -4.81
210.0913 C14H12NO+ 2 210.0913 -0.11
211.0629 C13H9NO2+ 1 211.0628 0.61
211.0742 C14H11O2+ 1 211.0754 -5.41
212.0466 C13H8O3+ 2 212.0468 -1
212.0705 C13H10NO2+ 1 212.0706 -0.31
220.0756 C15H10NO+ 2 220.0757 -0.22
221.0593 C15H9O2+ 1 221.0597 -2.03
221.0834 C15H11NO+ 2 221.0835 -0.75
222.0551 C14H8NO2+ 1 222.055 0.49
222.0914 C15H12NO+ 2 222.0913 0.11
223.039 C14H7O3+ 2 223.039 0.26
223.0753 C15H11O2+ 1 223.0754 -0.19
223.0991 C15H13NO+ 2 223.0992 -0.35
224.0705 C14H10NO2+ 1 224.0706 -0.42
224.1062 C15H14NO+ 2 224.107 -3.59
225.0544 C14H9O3+ 2 225.0546 -0.85
225.0775 C14H11NO2+ 1 225.0784 -4.19
226.0496 C13H8NO3+ 1 226.0499 -1.21
226.0626 C14H10O3+ 2 226.0624 0.73
226.0862 C14H12NO2+ 1 226.0863 -0.03
227.0574 C13H9NO3+ 1 227.0577 -1.32
228.0417 C13H8O4+ 2 228.0417 -0.06
232.0756 C16H10NO+ 2 232.0757 -0.33
233.0835 C16H11NO+ 2 233.0835 -0.18
234.0547 C15H8NO2+ 1 234.055 -1.23
235.0628 C15H9NO2+ 1 235.0628 -0.03
236.0706 C15H10NO2+ 1 236.0706 0.19
238.0498 C14H8NO3+ 1 238.0499 -0.18
238.0862 C15H12NO2+ 1 238.0863 -0.02
239.0577 C14H9NO3+ 1 239.0577 0.23
239.0941 C15H13NO2+ 1 239.0941 -0.06
240.0655 C14H10NO3+ 1 240.0655 0
240.1018 C15H14NO2+ 1 240.1019 -0.42
248.0704 C16H10NO2+ 1 248.0706 -0.73
249.0783 C16H11NO2+ 1 249.0784 -0.34
250.0862 C16H12NO2+ 1 250.0863 -0.38
251.0702 C16H11O3+ 1 251.0703 -0.39
252.0654 C15H10NO3+ 1 252.0655 -0.42
253.0734 C15H11NO3+ 1 253.0733 0.2
266.0811 C16H12NO3+ 1 266.0812 -0.36
267.0889 C16H13NO3+ 1 267.089 -0.29
268.0966 C16H14NO3+ 1 268.0968 -0.66
270.076 C15H12NO4+ 1 270.0761 -0.48
278.1166 C18H16NO2+ 1 278.1176 -3.47
281.1044 C17H15NO3+ 1 281.1046 -0.8
284.0919 C16H14NO4+ 1 284.0917 0.52
285.0994 C16H15NO4+ 1 285.0996 -0.69
296.1276 C18H18NO3+ 1 296.1281 -1.61
PK$NUM_PEAK: 169
PK$PEAK: m/z int. rel.int.
53.0386 8423.6 2
55.0179 11584.5 3
56.0495 5499.5 1
58.0651 33616.5 11
65.0385 159868.1 52
67.0542 8199.3 2
68.013 9162.7 3
68.0494 3819.4 1
70.0651 11693.6 3
72.0807 94803.9 31
74.0965 4636.5 1
77.0386 5473.2 1
79.0542 26086.5 8
80.0495 11490.4 3
81.0573 6532.4 2
82.0651 6789.3 2
91.0542 107285.8 35
92.0495 34557.7 11
93.0335 73131.3 23
93.0573 4850.8 1
93.0699 51696.9 16
94.0413 4258 1
94.0651 4426.8 1
95.0492 37371 12
96.0444 8994.8 2
96.0808 3981.5 1
98.0362 4845.2 1
98.0965 8874.5 2
100.0756 3634.5 1
103.0542 28201.4 9
105.0335 46872.4 15
105.0699 13754.9 4
106.0651 5709 1
107.0495 3153 1
108.0443 5405.6 1
108.0807 5094.5 1
109.0522 117447 38
109.0647 35423 11
110.06 238836.9 78
111.044 48082.3 15
115.0542 6172.5 2
118.065 19729.3 6
119.073 10873.1 3
120.0444 22644.2 7
120.0808 74407.9 24
121.0284 549738.6 180
122.06 353148.8 115
123.0805 9219.9 3
124.1121 9045.6 2
129.0699 15802.2 5
131.0492 8925.3 2
133.0284 67906.2 22
133.0647 16026.7 5
133.0884 5196.8 1
134.0599 8258.3 2
134.0965 6611.9 2
136.0757 160790.8 52
137.0835 276237.8 90
138.0913 786647.7 257
139.0543 7624.5 2
141.0699 22575.9 7
146.0598 13349.6 4
148.0393 29629 9
149.0233 3049081.8 999
150.0912 15058.1 4
152.0621 10453.4 3
153.0698 20075.2 6
155.0855 4324.3 1
157.0648 24297.8 7
159.044 15676.5 5
163.0389 45560.3 14
164.0706 262473.2 85
164.107 163733.6 53
165.0698 12362.2 4
166.1226 758423.8 248
167.034 19681.5 6
167.0493 10686.7 3
167.0731 7692.9 2
167.0856 12254.1 4
168.0569 9034.3 2
168.0806 7386.7 2
169.0648 21328 6
171.0439 7365.9 2
171.0801 7284.3 2
177.0697 5847.6 1
179.0857 5946.9 1
180.0568 6881.9 2
180.0806 10163.6 3
181.0496 56296 18
181.0646 45566.1 14
182.0599 7753.1 2
183.0443 6049.2 1
183.0678 3852.6 1
183.104 4553 1
184.0522 16181.7 5
184.0752 4035.7 1
185.0595 12379.8 4
194.0605 5561.4 1
194.0726 4789.6 1
194.0965 32121.6 10
195.044 8722.1 2
195.0681 12970.9 4
195.0805 23592.7 7
195.1043 36476.9 11
196.0518 73410.4 24
196.0755 41397.7 13
197.0597 109997.7 36
198.055 41633.9 13
198.0674 46566.9 15
198.091 6796.1 2
199.0389 13883.6 4
199.0756 10644.7 3
204.0806 20389.8 6
205.0646 14347.2 4
206.0609 5715.8 1
207.0685 3569 1
208.0757 117227.2 38
209.0595 20338.5 6
209.0828 5722.6 1
210.0547 17216.2 5
210.0665 6356.4 2
210.0913 27223.6 8
211.0629 53259.4 17
211.0742 6177.3 2
212.0466 4872.6 1
212.0705 43802.9 14
220.0756 17597.7 5
221.0593 3487.8 1
221.0834 11748.7 3
222.0551 28203.9 9
222.0914 58317.6 19
223.039 61438.5 20
223.0753 19638.2 6
223.0991 31817.5 10
224.0705 397950.3 130
224.1062 32823.3 10
225.0544 116110.4 38
225.0775 16247.2 5
226.0496 21835.6 7
226.0626 11081.6 3
226.0862 66290.6 21
227.0574 4552.7 1
228.0417 4179 1
232.0756 50381.8 16
233.0835 39965.5 13
234.0547 9161.9 3
235.0628 64715.3 21
236.0706 21215 6
238.0498 36741.9 12
238.0862 42480.6 13
239.0577 54935.1 17
239.0941 184770 60
240.0655 93356.9 30
240.1018 1358799.5 445
248.0704 20514.4 6
249.0783 40149.9 13
250.0862 208408.2 68
251.0702 10120.8 3
252.0654 706882.9 231
253.0734 20606.3 6
266.0811 615998.2 201
267.0889 107123.2 35
268.0966 151943.2 49
270.076 146026 47
278.1166 3382.9 1
281.1044 9745.8 3
284.0919 8178.4 2
285.0994 7147.9 2
296.1276 31145.4 10
//
