ACCESSION: MSBNK-LCSB-LU089406
RECORD_TITLE: Acetohexamide; 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 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 8394
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8389
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.086 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 1418056.21875
MS$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$SPLASH: splash10-0006-6920000000-939d69cc07594f5ec0c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.02
53.0386 C4H5+ 1 53.0386 0.54
55.0543 C4H7+ 1 55.0542 0.74
65.0386 C5H5+ 1 65.0386 -0.21
67.0542 C5H7+ 1 67.0542 0.12
69.0334 C4H5O+ 1 69.0335 -1.86
79.0542 C6H7+ 1 79.0542 -0.28
81.0336 C5H5O+ 1 81.0335 1.64
81.0699 C6H9+ 1 81.0699 0.31
83.0855 C6H11+ 1 83.0855 -0.41
91.0542 C7H7+ 1 91.0542 0.05
93.0699 C7H9+ 1 93.0699 0
95.0491 C6H7O+ 1 95.0491 -0.1
95.0854 C7H11+ 1 95.0855 -1.31
103.0542 C8H7+ 2 103.0542 -0.24
105.0448 C6H5N2+ 2 105.0447 0.61
105.0699 C8H9+ 2 105.0699 0.27
107.0491 C7H7O+ 1 107.0491 -0.22
107.0854 C8H11+ 2 107.0855 -1.08
109.0648 C7H9O+ 1 109.0648 0.42
109.1012 C8H13+ 2 109.1012 0.28
115.0542 C9H7+ 2 115.0542 0.2
117.0699 C9H9+ 2 117.0699 0.27
119.0492 C8H7O+ 2 119.0491 0.09
119.0856 C9H11+ 2 119.0855 0.72
121.0648 C8H9O+ 2 121.0648 -0.17
128.062 C10H8+ 2 128.0621 -0.37
129.0699 C10H9+ 2 129.0699 0.24
130.0778 C10H10+ 2 130.0777 0.62
131.0491 C9H7O+ 2 131.0491 -0.58
131.0857 C10H11+ 2 131.0855 1.1
132.0569 C9H8O+ 2 132.057 -0.33
133.0647 C9H9O+ 2 133.0648 -0.42
133.1009 C10H13+ 2 133.1012 -2.32
135.0808 C9H11O+ 2 135.0804 2.68
141.0699 C11H9+ 2 141.0699 0.21
142.0777 C11H10+ 2 142.0777 0.01
143.0855 C11H11+ 2 143.0855 -0.19
144.0569 C10H8O+ 2 144.057 -0.32
145.0648 C10H9O+ 2 145.0648 0.22
145.1013 C11H13+ 2 145.1012 0.9
147.0554 C8H7N2O+ 2 147.0553 0.5
147.0805 C10H11O+ 2 147.0804 0.25
152.0618 C12H8+ 2 152.0621 -1.75
153.0697 C12H9+ 2 153.0699 -1.02
155.0605 C10H7N2+ 2 155.0604 0.53
155.0855 C12H11+ 2 155.0855 0.1
157.0649 C11H9O+ 2 157.0648 0.96
158.0726 C11H10O+ 2 158.0726 0.01
159.0805 C11H11O+ 2 159.0804 0.6
165.0699 C13H9+ 2 165.0699 -0.05
166.0778 C13H10+ 2 166.0777 0.52
167.0852 C13H11+ 2 167.0855 -1.84
169.0646 C12H9O+ 2 169.0648 -1.11
171.0804 C12H11O+ 2 171.0804 -0.26
173.0962 C12H13O+ 2 173.0961 0.75
178.0777 C14H10+ 2 178.0777 -0.2
179.0856 C14H11+ 2 179.0855 0.16
180.0934 C14H12+ 2 180.0934 0.18
181.0648 C13H9O+ 2 181.0648 -0.18
181.1015 C14H13+ 2 181.1012 1.63
182.0729 C13H10O+ 2 182.0726 1.77
183.0803 C13H11O+ 2 183.0804 -0.97
189.0697 C15H9+ 2 189.0699 -0.8
190.0778 C15H10+ 2 190.0777 0.35
191.0853 C15H11+ 2 191.0855 -0.99
193.1011 C15H13+ 2 193.1012 -0.62
194.0723 C14H10O+ 2 194.0726 -1.49
195.0806 C14H11O+ 2 195.0804 0.66
195.1172 C15H15+ 2 195.1168 1.71
196.0884 C14H12O+ 2 196.0883 0.6
197.0961 C14H13O+ 2 197.0961 0.08
202.0778 C8H14N2O2S+ 1 202.0771 3.83
203.0852 C8H15N2O2S+ 1 203.0849 1.74
204.094 C8H16N2O2S+ 2 204.0927 6.17
205.1015 C8H17N2O2S+ 2 205.1005 4.75
207.0803 C15H11O+ 2 207.0804 -0.63
207.1169 C8H19N2O2S+ 1 207.1162 3.73
208.0885 C15H12O+ 2 208.0883 1.16
209.096 C15H13O+ 2 209.0961 -0.35
210.1039 C15H14O+ 2 210.1039 -0.1
215.0855 C9H15N2O2S+ 1 215.0849 3.03
216.0936 C9H16N2O2S+ 2 216.0927 4.17
217.1011 C9H17N2O2S+ 1 217.1005 2.64
219.0804 C8H15N2O3S+ 1 219.0798 2.92
219.1174 C9H19N2O2S+ 2 219.1162 5.59
220.0883 C8H16N2O3S+ 1 220.0876 2.93
221.0963 C8H17N2O3S+ 2 221.0954 3.92
222.1037 C8H18N2O3S+ 1 222.1033 1.87
223.1121 C8H19N2O3S+ 2 223.1111 4.69
224.1197 C8H20N2O3S+ 2 224.1189 3.41
228.0937 C10H16N2O2S+ 2 228.0927 4.28
229.1015 C10H17N2O2S+ 2 229.1005 4.16
232.0878 C9H16N2O3S+ 1 232.0876 0.68
233.0956 C9H17N2O3S+ 1 233.0954 0.7
234.1039 C9H18N2O3S+ 2 234.1033 2.61
235.1117 C9H19N2O3S+ 2 235.1111 2.57
236.1198 C9H20N2O3S+ 2 236.1189 3.74
245.096 C10H17N2O3S+ 2 245.0954 2.46
246.1042 C10H18N2O3S+ 2 246.1033 3.84
247.1119 C10H19N2O3S+ 2 247.1111 3.41
259.1116 C11H19N2O3S+ 2 259.1111 1.93
261.1251 C11H21N2O3S+ 2 261.1267 -6.1
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
53.0022 4052.7 10
53.0386 18194.1 47
55.0543 66526.6 172
65.0386 71715.5 185
67.0542 17178.1 44
69.0334 3195.5 8
79.0542 28519.4 73
81.0336 3086.7 7
81.0699 10607.2 27
83.0855 7711.9 19
91.0542 386108.9 999
93.0699 14092.7 36
95.0491 37302.4 96
95.0854 2409.6 6
103.0542 14920 38
105.0448 17600.6 45
105.0699 37005.7 95
107.0491 14566.6 37
107.0854 4228.3 10
109.0648 2478.6 6
109.1012 1884.7 4
115.0542 33589.4 86
117.0699 22256.2 57
119.0492 6295.2 16
119.0856 32595.9 84
121.0648 36231.3 93
128.062 55752.5 144
129.0699 23862.2 61
130.0778 8807.8 22
131.0491 11466.2 29
131.0857 9399.1 24
132.0569 28828.4 74
133.0647 3305.9 8
133.1009 2261.8 5
135.0808 2340.2 6
141.0699 26718.6 69
142.0777 12125 31
143.0855 13568.1 35
144.0569 10579.8 27
145.0648 23977.3 62
145.1013 5921.5 15
147.0554 8597.1 22
147.0805 30006.5 77
152.0618 10378.3 26
153.0697 15978.2 41
155.0605 4826.7 12
155.0855 11618.9 30
157.0649 11184.6 28
158.0726 24538.9 63
159.0805 8647.4 22
165.0699 37742.1 97
166.0778 10702.5 27
167.0852 12631.1 32
169.0646 9254.1 23
171.0804 29365.3 75
173.0962 4330 11
178.0777 18067.2 46
179.0856 31544.6 81
180.0934 7133 18
181.0648 23250.5 60
181.1015 6543.7 16
182.0729 10351.7 26
183.0803 4865.8 12
189.0697 17992.8 46
190.0778 14163.7 36
191.0853 15677.4 40
193.1011 8350.3 21
194.0723 11043.5 28
195.0806 28925.4 74
195.1172 2747.2 7
196.0884 10537.4 27
197.0961 5586.6 14
202.0778 12182.2 31
203.0852 12392.7 32
204.094 5222 13
205.1015 7771.3 20
207.0803 20816.8 53
207.1169 2428.1 6
208.0885 17075.8 44
209.096 19489.9 50
210.1039 5024.6 13
215.0855 13930.7 36
216.0936 6824.7 17
217.1011 4105.2 10
219.0804 8639.7 22
219.1174 3286.7 8
220.0883 3952 10
221.0963 16251.3 42
222.1037 8886.9 22
223.1121 11831.2 30
224.1197 1816.8 4
228.0937 2451.1 6
229.1015 6542.3 16
232.0878 4755 12
233.0956 3700.7 9
234.1039 3838.1 9
235.1117 4376.1 11
236.1198 2610.5 6
245.096 5147.5 13
246.1042 1890.3 4
247.1119 3432 8
259.1116 4103.7 10
261.1251 2214 5
//
