ACCESSION: MSBNK-LCSB-LU089405
RECORD_TITLE: Acetohexamide; 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 894
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8413
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8409
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Acetohexamide
CH$NAME: 1-(4-acetylphenyl)sulfonyl-3-cyclohexylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H20N2O4S
CH$EXACT_MASS: 324.1144
CH$SMILES: CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1
CH$IUPAC: InChI=1S/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)
CH$LINK: CAS
968-81-0
CH$LINK: CHEBI
28052
CH$LINK: KEGG
D00219
CH$LINK: PUBCHEM
CID:1989
CH$LINK: INCHIKEY
VGZSUPCWNCWDAN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
1912
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.086 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 325.1217
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1514710.5625
MS$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$SPLASH: splash10-0006-8920000000-ffe62010efe73d0bd598
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.85
53.0386 C4H5+ 1 53.0386 0.83
55.0543 C4H7+ 1 55.0542 0.6
65.0386 C5H5+ 1 65.0386 -0.33
67.0542 C5H7+ 1 67.0542 0.12
69.0334 C4H5O+ 1 69.0335 -1.86
79.0542 C6H7+ 1 79.0542 0.11
81.0334 C5H5O+ 1 81.0335 -1.27
81.0699 C6H9+ 1 81.0699 0.5
83.0856 C6H11+ 1 83.0855 0.41
91.0543 C7H7+ 1 91.0542 0.47
93.0699 C7H9+ 1 93.0699 0.66
95.0493 C6H7O+ 1 95.0491 1.59
95.0854 C7H11+ 1 95.0855 -0.83
97.0651 C6H9O+ 1 97.0648 3.03
103.0543 C8H7+ 2 103.0542 0.42
105.0446 C6H5N2+ 2 105.0447 -0.84
105.0699 C8H9+ 2 105.0699 0.13
107.0492 C7H7O+ 1 107.0491 0.28
107.0857 C8H11+ 2 107.0855 1.49
109.0648 C7H9O+ 1 109.0648 0.14
115.0542 C9H7+ 2 115.0542 -0.47
117.07 C9H9+ 2 117.0699 1.25
119.0492 C8H7O+ 2 119.0491 0.66
119.0856 C9H11+ 2 119.0855 0.78
121.0648 C8H9O+ 2 121.0648 0.46
128.062 C10H8+ 2 128.0621 -0.25
129.0701 C10H9+ 2 129.0699 1.9
130.0776 C10H10+ 2 130.0777 -0.44
131.0494 C9H7O+ 2 131.0491 2.09
131.0858 C10H11+ 2 131.0855 1.8
132.0569 C9H8O+ 2 132.057 -0.56
133.0649 C9H9O+ 2 133.0648 0.96
135.0803 C9H11O+ 2 135.0804 -0.82
137.06 C8H9O2+ 2 137.0597 2.18
141.0699 C11H9+ 2 141.0699 0.43
142.078 C11H10+ 2 142.0777 1.95
143.0854 C11H11+ 2 143.0855 -0.61
144.0572 C10H8O+ 2 144.057 1.8
145.0648 C10H9O+ 2 145.0648 0.12
145.1014 C11H13+ 2 145.1012 1.43
147.0553 C8H7N2O+ 2 147.0553 -0.12
147.0805 C10H11O+ 2 147.0804 0.25
152.0627 C12H8+ 2 152.0621 3.97
153.0701 C12H9+ 2 153.0699 1.67
155.0602 C10H7N2+ 2 155.0604 -0.94
155.0857 C12H11+ 2 155.0855 0.99
157.0648 C11H9O+ 2 157.0648 0.09
158.0728 C11H10O+ 2 158.0726 1.07
159.0806 C11H11O+ 2 159.0804 0.79
165.0701 C13H9+ 2 165.0699 1.06
166.0778 C13H10+ 2 166.0777 0.79
167.0856 C13H11+ 2 167.0855 0.62
169.065 C12H9O+ 2 169.0648 1.33
171.0805 C12H11O+ 2 171.0804 0.45
173.0963 C12H13O+ 2 173.0961 1.1
178.0778 C14H10+ 2 178.0777 0.83
179.0858 C14H11+ 2 179.0855 1.27
180.0936 C14H12+ 2 180.0934 1.45
181.0649 C13H9O+ 2 181.0648 0.75
181.1014 C14H13+ 2 181.1012 1.21
182.0729 C13H10O+ 2 182.0726 1.69
183.0804 C13H11O+ 2 183.0804 -0.39
189.0702 C15H9+ 2 189.0699 1.62
190.0778 C15H10+ 2 190.0777 0.59
191.0857 C15H11+ 2 191.0855 1.09
193.1012 C15H13+ 2 193.1012 0.02
194.073 C14H10O+ 2 194.0726 1.97
195.0806 C14H11O+ 2 195.0804 0.73
196.0888 C14H12O+ 3 196.0883 2.7
197.0961 C14H13O+ 2 197.0961 0
202.0778 C8H14N2O2S+ 1 202.0771 3.76
203.086 C8H15N2O2S+ 2 203.0849 5.64
204.0934 C8H16N2O2S+ 1 204.0927 3.48
205.1017 C8H17N2O2S+ 2 205.1005 5.57
207.0808 C15H11O+ 3 207.0804 1.73
207.1172 C8H19N2O2S+ 2 207.1162 5.06
208.0885 C15H12O+ 2 208.0883 0.94
209.0961 C15H13O+ 2 209.0961 0.24
210.104 C15H14O+ 2 210.1039 0.55
211.1117 C15H15O+ 2 211.1117 -0.07
215.0858 C9H15N2O2S+ 2 215.0849 4.52
216.0939 C9H16N2O2S+ 2 216.0927 5.44
217.1012 C9H17N2O2S+ 1 217.1005 3.13
219.0807 C8H15N2O3S+ 2 219.0798 4.1
220.0889 C8H16N2O3S+ 2 220.0876 5.85
221.0964 C8H17N2O3S+ 2 221.0954 4.12
222.1044 C8H18N2O3S+ 2 222.1033 5.16
223.1121 C8H19N2O3S+ 2 223.1111 4.49
228.0938 C10H16N2O2S+ 2 228.0927 4.82
229.1015 C10H17N2O2S+ 2 229.1005 4.43
232.0879 C9H16N2O3S+ 1 232.0876 1.2
233.0968 C9H17N2O3S+ 2 233.0954 5.87
234.1047 C9H18N2O3S+ 2 234.1033 6.33
235.1118 C9H19N2O3S+ 2 235.1111 2.96
236.1203 C9H20N2O3S+ 2 236.1189 5.88
237.1276 C9H21N2O3S+ 2 237.1267 3.69
245.0967 C10H17N2O3S+ 2 245.0954 5.2
246.1044 C10H18N2O3S+ 2 246.1033 4.7
247.1124 C10H19N2O3S+ 2 247.1111 5.39
249.1284 C10H21N2O3S+ 2 249.1267 6.74
259.1119 C11H19N2O3S+ 1 259.1111 3.11
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
53.0022 2395.9 7
53.0386 7965.7 24
55.0543 64651.9 200
65.0386 22787.3 70
67.0542 7782.4 24
69.0334 4899.6 15
79.0542 16599.9 51
81.0334 2062.4 6
81.0699 7543.7 23
83.0856 15611.3 48
91.0543 322826.8 999
93.0699 13646.9 42
95.0493 18376.1 56
95.0854 4006.8 12
97.0651 2119.2 6
103.0543 4860.9 15
105.0446 5481.6 16
105.0699 26244.7 81
107.0492 5804.8 17
107.0857 7350.1 22
109.0648 2962.2 9
115.0542 11738.7 36
117.07 12853.3 39
119.0492 17112.3 52
119.0856 27553.9 85
121.0648 35046.6 108
128.062 19873 61
129.0701 11916.6 36
130.0776 3474.8 10
131.0494 2617.9 8
131.0858 5345.3 16
132.0569 11225.7 34
133.0649 4209.6 13
135.0803 4194.1 12
137.06 6364.7 19
141.0699 5676.8 17
142.078 4944.7 15
143.0854 10132.2 31
144.0572 4254.9 13
145.0648 14985.6 46
145.1014 4447.1 13
147.0553 30436.5 94
147.0805 46436.9 143
152.0627 2186.6 6
153.0701 4996.1 15
155.0602 4516.6 13
155.0857 4750.5 14
157.0648 2183.1 6
158.0728 18015.2 55
159.0806 11718.9 36
165.0701 11648.7 36
166.0778 5135.2 15
167.0856 3247.9 10
169.065 4977.7 15
171.0805 35768.1 110
173.0963 8433.4 26
178.0778 6159.5 19
179.0858 9174.5 28
180.0936 4915.9 15
181.0649 7181.4 22
181.1014 6592.9 20
182.0729 5214.7 16
183.0804 3968.5 12
189.0702 5063 15
190.0778 9274.8 28
191.0857 6511.6 20
193.1012 5105.6 15
194.073 7175.2 22
195.0806 12330.9 38
196.0888 7886.7 24
197.0961 10622.4 32
202.0778 2810.2 8
203.086 5422 16
204.0934 2015.3 6
205.1017 6350 19
207.0808 5433.1 16
207.1172 2338.5 7
208.0885 19049.9 58
209.0961 12185.3 37
210.104 4062.7 12
211.1117 3006.5 9
215.0858 4847.5 15
216.0939 3099.7 9
217.1012 4165.9 12
219.0807 5391.6 16
220.0889 2314.6 7
221.0964 8248.7 25
222.1044 9873.7 30
223.1121 13234.1 40
228.0938 1990.3 6
229.1015 2016.8 6
232.0879 3826.5 11
233.0968 5163.4 15
234.1047 6467.9 20
235.1118 5380 16
236.1203 3635.1 11
237.1276 4127.1 12
245.0967 4335.4 13
246.1044 2580.8 7
247.1124 2803.5 8
249.1284 4304.7 13
259.1119 6699.4 20
//
