ACCESSION: MSBNK-LCSB-LU089403
RECORD_TITLE: Acetohexamide; 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 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 8458
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8454
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.086 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 945722.6875
MS$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$SPLASH: splash10-007k-2920000000-33609c13e7bc8ef12703
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 1.08
67.0543 C5H7+ 1 67.0542 1.03
79.0543 C6H7+ 1 79.0542 1.27
81.07 C6H9+ 1 81.0699 1.07
83.0856 C6H11+ 1 83.0855 0.51
91.0543 C7H7+ 1 91.0542 0.97
93.0699 C7H9+ 1 93.0699 0.17
95.0493 C6H7O+ 1 95.0491 1.59
95.0856 C7H11+ 1 95.0855 0.7
97.065 C6H9O+ 1 97.0648 2.64
100.1121 C6H14N+ 2 100.1121 0.61
105.07 C8H9+ 2 105.0699 1.43
107.0856 C8H11+ 2 107.0855 0.27
109.0649 C7H9O+ 1 109.0648 1.4
109.1014 C8H13+ 2 109.1012 1.81
111.0444 C6H7O2+ 1 111.0441 2.77
117.07 C9H9+ 2 117.0699 0.98
119.0493 C8H7O+ 2 119.0491 1.31
119.0856 C9H11+ 2 119.0855 0.85
121.0649 C8H9O+ 2 121.0648 0.65
125.0599 C7H9O2+ 1 125.0597 1.41
129.07 C10H9+ 2 129.0699 1.19
130.079 C10H10+ 2 130.0777 9.88
131.0858 C10H11+ 2 131.0855 2.38
133.0653 C9H9O+ 2 133.0648 3.6
133.1014 C10H13+ 2 133.1012 1.7
135.0807 C9H11O+ 2 135.0804 1.89
137.0599 C8H9O2+ 2 137.0597 1.4
143.0856 C11H11+ 2 143.0855 0.67
145.0647 C10H9O+ 2 145.0648 -0.51
145.1014 C11H13+ 2 145.1012 1.74
147.0554 C8H7N2O+ 2 147.0553 0.91
147.0805 C10H11O+ 2 147.0804 0.67
149.0963 C10H13O+ 2 149.0961 1.1
151.0755 C9H11O2+ 2 151.0754 0.67
157.1014 C12H13+ 2 157.1012 1.39
158.0729 C11H10O+ 2 158.0726 1.74
159.0806 C11H11O+ 2 159.0804 0.69
161.0962 C11H13O+ 2 161.0961 0.9
163.076 C10H11O2+ 2 163.0754 3.78
165.0911 C10H13O2+ 2 165.091 0.62
171.0806 C12H11O+ 2 171.0804 0.81
173.0963 C12H13O+ 2 173.0961 1.27
179.0857 C14H11+ 2 179.0855 1.18
183.0113 C8H7O3S+ 3 183.011 1.21
185.0966 C13H13O+ 2 185.0961 2.62
187.1122 C13H15O+ 2 187.1117 2.31
195.081 C14H11O+ 3 195.0804 2.69
195.1172 C15H15+ 2 195.1168 1.86
196.0884 C14H12O+ 2 196.0883 0.44
197.0962 C14H13O+ 2 197.0961 0.39
199.1123 C14H15O+ 3 199.1117 2.97
200.038 C8H10NO3S+ 3 200.0376 2.09
205.1017 C8H17N2O2S+ 2 205.1005 5.94
208.0887 C15H12O+ 3 208.0883 2.19
209.0963 C15H13O+ 3 209.0961 1.18
210.1047 C15H14O+ 3 210.1039 3.75
211.112 C15H15O+ 3 211.1117 1.23
219.1165 C9H19N2O2S+ 1 219.1162 1.56
221.0961 C8H17N2O3S+ 1 221.0954 2.88
222.1042 C8H18N2O3S+ 2 222.1033 4.13
223.112 C8H19N2O3S+ 2 223.1111 4.01
224.12 C8H20N2O3S+ 2 224.1189 4.77
225.1282 C8H21N2O3S+ 2 225.1267 6.27
233.0963 C9H17N2O3S+ 2 233.0954 3.78
234.1039 C9H18N2O3S+ 2 234.1033 2.88
235.112 C9H19N2O3S+ 2 235.1111 3.99
236.1203 C9H20N2O3S+ 2 236.1189 5.81
237.1277 C9H21N2O3S+ 2 237.1267 3.88
245.0965 C10H17N2O3S+ 2 245.0954 4.45
247.1118 C10H19N2O3S+ 2 247.1111 2.8
249.1276 C10H21N2O3S+ 2 249.1267 3.5
259.1121 C11H19N2O3S+ 1 259.1111 3.94
261.1278 C11H21N2O3S+ 1 261.1267 4.07
263.1429 C14H19N2O3+ 1 263.139 14.81
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
55.0543 44854 401
67.0543 5419.6 48
79.0543 6139.7 54
81.07 7605.5 68
83.0856 58334.5 521
91.0543 51913.3 464
93.0699 11014.9 98
95.0493 3100.2 27
95.0856 7360.3 65
97.065 4812.8 43
100.1121 2660.4 23
105.07 12055.7 107
107.0856 10406.7 93
109.0649 2234.6 19
109.1014 4700 42
111.0444 1973.9 17
117.07 3301.3 29
119.0493 30173.3 269
119.0856 12997.3 116
121.0649 40302.5 360
125.0599 3898.5 34
129.07 4292.3 38
130.079 1820.5 16
131.0858 6748.4 60
133.0653 2879.3 25
133.1014 6718.4 60
135.0807 12516.1 111
137.0599 22808.5 204
143.0856 5064.3 45
145.0647 9494.4 84
145.1014 5194.1 46
147.0554 111668 999
147.0805 110881.8 991
149.0963 3105.6 27
151.0755 3905.1 34
157.1014 7017.4 62
158.0729 2227.6 19
159.0806 17424 155
161.0962 12276.8 109
163.076 5593.4 50
165.0911 4558.6 40
171.0806 67361.7 602
173.0963 34216.3 306
179.0857 2796.4 25
183.0113 60734.9 543
185.0966 9943.6 88
187.1122 4720.6 42
195.081 4391.4 39
195.1172 4830.9 43
196.0884 3032.9 27
197.0962 18058.6 161
199.1123 8576.5 76
200.038 9549.3 85
205.1017 7234.9 64
208.0887 7598.8 67
209.0963 13243.2 118
210.1047 4855.9 43
211.112 15434.9 138
219.1165 2280 20
221.0961 10097 90
222.1042 3619.1 32
223.112 45190.7 404
224.12 6448.1 57
225.1282 11853.7 106
233.0963 2509.7 22
234.1039 5428.3 48
235.112 6347.4 56
236.1203 3426.3 30
237.1277 17990.9 160
245.0965 5062.7 45
247.1118 5736.7 51
249.1276 12048.4 107
259.1121 5328.2 47
261.1278 6425.4 57
263.1429 9196.5 82
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