ACCESSION: MSBNK-LCSB-LU030303
RECORD_TITLE: 2-[4-(Diethylamino)-2-hydroxybenzoyl]benzoic acid; LC-ESI-QFT; MS2; CE: 45; 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 9159
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9157
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 16370894.21875
MS$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$SPLASH: splash10-00kb-0960000000-9a0ad54f06c1609148d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -0.39
65.0383 C5H5+ 1 65.0386 -3.6
70.0651 C4H8N+ 1 70.0651 -0.96
72.0807 C4H10N+ 1 72.0808 -1.64
74.0964 C4H12N+ 1 74.0964 -0.72
79.0541 C6H7+ 1 79.0542 -1.31
82.0651 C5H8N+ 1 82.0651 -0.77
91.0543 C7H7+ 1 91.0542 0.35
92.0495 C6H6N+ 1 92.0495 -0.11
93.0335 C6H5O+ 1 93.0335 -0.35
93.0699 C7H9+ 1 93.0699 -0.28
95.049 C6H7O+ 1 95.0491 -1.34
103.0541 C8H7+ 1 103.0542 -1.67
105.0334 C7H5O+ 1 105.0335 -0.9
109.0522 C6H7NO+ 1 109.0522 0.3
109.089 C7H11N+ 1 109.0886 3.72
110.06 C6H8NO+ 1 110.06 -0.43
111.044 C6H7O2+ 1 111.0441 -0.81
118.065 C8H8N+ 1 118.0651 -1.23
119.0728 C8H9N+ 1 119.073 -1.63
120.0444 C7H6NO+ 1 120.0444 -0.06
120.0807 C8H10N+ 1 120.0808 -0.44
121.0284 C7H5O2+ 1 121.0284 -0.17
122.0599 C7H8NO+ 1 122.06 -0.75
131.0494 C9H7O+ 1 131.0491 1.73
133.0284 C8H5O2+ 1 133.0284 -0.37
134.0596 C8H8NO+ 1 134.06 -3.12
136.0757 C8H10NO+ 1 136.0757 0
137.0835 C8H11NO+ 1 137.0835 -0.32
138.0913 C8H12NO+ 1 138.0913 -0.63
146.0598 C9H8NO+ 1 146.06 -1.59
148.0391 C8H6NO2+ 1 148.0393 -1.05
148.1121 C10H14N+ 1 148.1121 -0.03
149.0232 C8H5O3+ 1 149.0233 -0.57
150.0914 C9H12NO+ 1 150.0913 0.58
157.0649 C11H9O+ 1 157.0648 0.67
163.0389 C9H7O3+ 1 163.039 -0.44
164.0704 C9H10NO2+ 1 164.0706 -1.01
164.107 C10H14NO+ 1 164.107 0.05
165.0699 C13H9+ 1 165.0699 0.36
166.1226 C10H16NO+ 1 166.1226 -0.46
167.0338 C8H7O4+ 1 167.0339 -0.67
180.0567 C13H8O+ 1 180.057 -1.75
181.0494 C9H9O4+ 1 181.0495 -0.81
181.0641 C13H9O+ 1 181.0648 -4
183.0447 C12H7O2+ 1 183.0441 3.38
194.096 C14H12N+ 2 194.0964 -2.23
195.0801 C14H11O+ 1 195.0804 -1.93
195.104 C14H13N+ 2 195.1043 -1.18
196.0519 C13H8O2+ 1 196.0519 -0.14
196.0754 C13H10NO+ 2 196.0757 -1.34
197.0595 C13H9O2+ 1 197.0597 -0.97
198.0554 C12H8NO2+ 1 198.055 2.01
198.0673 C13H10O2+ 1 198.0675 -1.4
199.0753 C13H11O2+ 1 199.0754 -0.14
204.0808 C15H10N+ 2 204.0808 0.22
208.0757 C14H10NO+ 2 208.0757 0.14
209.06 C14H9O2+ 1 209.0597 1.5
210.0911 C14H12NO+ 2 210.0913 -0.97
211.0628 C13H9NO2+ 1 211.0628 -0.04
211.0996 C14H13NO+ 2 211.0992 2.02
212.0705 C13H10NO2+ 1 212.0706 -0.37
213.091 C14H13O2+ 1 213.091 -0.07
221.0832 C15H11NO+ 2 221.0835 -1.41
222.0549 C14H8NO2+ 1 222.055 -0.1
222.0909 C15H12NO+ 2 222.0913 -1.86
223.0386 C14H7O3+ 2 223.039 -1.56
223.0754 C15H11O2+ 1 223.0754 0.25
223.0991 C15H13NO+ 2 223.0992 -0.32
224.0705 C14H10NO2+ 1 224.0706 -0.66
224.1069 C15H14NO+ 2 224.107 -0.5
225.0545 C14H9O3+ 2 225.0546 -0.68
225.0791 C14H11NO2+ 1 225.0784 3.16
226.0631 C14H10O3+ 2 226.0624 3.06
226.0863 C14H12NO2+ 1 226.0863 0.27
227.0577 C13H9NO3+ 1 227.0577 0.06
232.076 C16H10NO+ 2 232.0757 1.36
233.0599 C16H9O2+ 1 233.0597 0.74
233.0837 C16H11NO+ 2 233.0835 0.85
235.0622 C15H9NO2+ 1 235.0628 -2.32
236.0704 C15H10NO2+ 1 236.0706 -0.8
238.0493 C14H8NO3+ 1 238.0499 -2.24
238.0865 C15H12NO2+ 1 238.0863 1.05
239.0579 C14H9NO3+ 1 239.0577 0.98
239.094 C15H13NO2+ 1 239.0941 -0.2
240.0655 C14H10NO3+ 1 240.0655 0.11
240.1017 C15H14NO2+ 1 240.1019 -0.75
248.0717 C16H10NO2+ 1 248.0706 4.3
249.0784 C16H11NO2+ 1 249.0784 -0.04
250.0861 C16H12NO2+ 1 250.0863 -0.75
251.0701 C16H11O3+ 1 251.0703 -0.52
251.0944 C16H13NO2+ 1 251.0941 1.16
252.0653 C15H10NO3+ 1 252.0655 -0.73
253.0726 C15H11NO3+ 1 253.0733 -2.75
266.081 C16H12NO3+ 1 266.0812 -0.71
267.0888 C16H13NO3+ 1 267.089 -0.63
268.0966 C16H14NO3+ 1 268.0968 -0.78
270.0759 C15H12NO4+ 1 270.0761 -0.81
281.1042 C17H15NO3+ 1 281.1046 -1.55
284.0919 C16H14NO4+ 1 284.0917 0.75
285.0993 C16H15NO4+ 1 285.0996 -0.79
286.1076 C16H16NO4+ 1 286.1074 0.67
296.1279 C18H18NO3+ 1 296.1281 -0.58
314.1386 C18H20NO4+ 1 314.1387 -0.39
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
58.0651 12638.8 3
65.0383 15832.4 4
70.0651 5259.1 1
72.0807 42756.5 13
74.0964 4189.5 1
79.0541 9853.6 3
82.0651 3749.3 1
91.0543 8018.4 2
92.0495 6088.7 1
93.0335 5186.3 1
93.0699 8202.5 2
95.049 8687.1 2
103.0541 7298.4 2
105.0334 3339.2 1
109.0522 40198.7 12
109.089 3434.9 1
110.06 156131.7 47
111.044 8102.3 2
118.065 4535.7 1
119.0728 7843.4 2
120.0444 14549.3 4
120.0807 65020.2 19
121.0284 81408.9 24
122.0599 90386.4 27
131.0494 5147.8 1
133.0284 32771 9
134.0596 4333.1 1
136.0757 44484.8 13
137.0835 216907 66
138.0913 1611089.8 491
146.0598 7157.9 2
148.0391 16057 4
148.1121 10947 3
149.0232 3276477 999
150.0914 3827.1 1
157.0649 4054.3 1
163.0389 53694.3 16
164.0704 80860.4 24
164.107 69345.2 21
165.0699 3601.4 1
166.1226 1789390.2 545
167.0338 24968.4 7
180.0567 4429.4 1
181.0494 66827.8 20
181.0641 6794.1 2
183.0447 3473.8 1
194.096 6634.7 2
195.0801 8599.3 2
195.104 16727.4 5
196.0519 10184.2 3
196.0754 4187.4 1
197.0595 27179.5 8
198.0554 6397.4 1
198.0673 11858 3
199.0753 15787.9 4
204.0808 3612.5 1
208.0757 30921 9
209.06 5329.4 1
210.0911 4843 1
211.0628 9995.3 3
211.0996 5968.8 1
212.0705 13877 4
213.091 5321.9 1
221.0832 6522.8 1
222.0549 4400.5 1
222.0909 31513.3 9
223.0386 31628 9
223.0754 21675.4 6
223.0991 55882.2 17
224.0705 127393.4 38
224.1069 25091.4 7
225.0545 49716.8 15
225.0791 6194.3 1
226.0631 7104.9 2
226.0863 51939.2 15
227.0577 4153.6 1
232.076 28196.2 8
233.0599 7503.9 2
233.0837 10679.7 3
235.0622 21239.7 6
236.0704 6474.4 1
238.0493 6155.8 1
238.0865 7222.5 2
239.0579 31840.1 9
239.094 231149.7 70
240.0655 127892.1 38
240.1017 1314369.1 400
248.0717 4108.2 1
249.0784 18918 5
250.0861 346899.3 105
251.0701 17394.6 5
251.0944 5324.9 1
252.0653 268126.2 81
253.0726 9544.6 2
266.081 311180.3 94
267.0888 492213.1 150
268.0966 818997.7 249
270.0759 160867.7 49
281.1042 23389.8 7
284.0919 44454.6 13
285.0993 210458.8 64
286.1076 14598.5 4
296.1279 437707.8 133
314.1386 142243.9 43
//
