ACCESSION: MSBNK-Antwerp_Univ-METOX_P102102_F638
RECORD_TITLE: N-ACETYLNEURAMINATE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+
DATE: 2021.12.15
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1021
CH$NAME: N-ACETYLNEURAMINATE
CH$NAME: 5-N-Acetyl-beta-D-neuraminic acid
CH$NAME: (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C11H19NO9
CH$EXACT_MASS: 309.1060
CH$SMILES: CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
CH$IUPAC: InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
CH$LINK: CAS
131-48-6
CH$LINK: CHEBI
45744
CH$LINK: KEGG
C19910
CH$LINK: PUBCHEM
CID:445063
CH$LINK: INCHIKEY
SQVRNKJHWKZAKO-PFQGKNLYSA-N
CH$LINK: CHEMSPIDER
392810
CH$LINK: COMPTOX
DTXSID80864309
AC$INSTRUMENT: Agilent 6530 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-1000
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.218 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile
MS$FOCUSED_ION: BASE_PEAK 121.0508
MS$FOCUSED_ION: PRECURSOR_M/Z 310.1133
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 206613
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0
PK$SPLASH: splash10-00di-1980000000-f251a5582ef0fa0f1b4f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0468 H8O3+ 1 56.0468 -0.77
57.0335 C3H5O+ 1 57.0335 0.61
60.0449 C2H6NO+ 1 60.0444 7.91
67.0551 C5H7+ 1 67.0542 13.22
68.0457 CH8O3+ 1 68.0468 -16.22
73.0289 C3H5O2+ 1 73.0284 6.45
81.0319 C5H5O+ 1 81.0335 -19.66
84.0455 C4H6NO+ 1 84.0444 13.12
85.0267 C4H5O2+ 1 85.0284 -19.58
93.0315 C6H5O+ 1 93.0335 -21.27
94.1177 CH18O4+ 1 94.12 -23.56
95.0468 C6H7O+ 1 95.0491 -24.82
96.042 C2H8O4+ 2 96.0417 3.06
96.1359 CH20O4+ 2 96.1356 3.44
98.0559 C2H10O4+ 1 98.0574 -15.25
99.0701 C5H9NO+ 1 99.0679 22.21
103.0389 C4H7O3+ 1 103.039 -0.31
107.0555 H11O6+ 2 107.055 4.72
108.0454 C6H6NO+ 1 108.0444 9.79
112.0394 C5H6NO2+ 2 112.0393 0.44
113.0233 C5H5O3+ 2 113.0233 -0.34
114.056 C5H8NO2+ 1 114.055 8.95
118.0884 C5H12NO2+ 1 118.0863 18.52
121.0281 C7H5O2+ 1 121.0284 -2.2
122.0818 C4H12NO3+ 1 122.0812 5.06
123.0425 C7H7O2+ 1 123.0441 -12.36
124.0373 C3H8O5+ 2 124.0366 5.21
125.1072 C4H15NO3+ 1 125.1046 20.73
127.0365 C6H7O3+ 1 127.039 -19.37
128.0644 C10H8+ 1 128.0621 18.03
128.1211 C8H16O+ 1 128.1196 11.58
130.0491 C5H8NO3+ 2 130.0499 -6.21
133.0889 C9H11N+ 2 133.0886 2.32
135.0475 CH11O7+ 1 135.0499 -18.21
136.0419 C7H6NO2+ 2 136.0393 19.14
137.0221 C7H5O3+ 1 137.0233 -9.17
137.1013 C2H17O6+ 2 137.102 -4.89
138.0581 H12NO7+ 2 138.0608 -19.56
138.1344 C2H20NO5+ 1 138.1336 5.5
139.0973 C5H15O4+ 2 139.0965 6.19
140.0667 C4H12O5+ 1 140.0679 -8.78
142.0414 C10H6O+ 1 142.0413 0.34
146.0394 C2H10O7+ 2 146.0421 -18.69
148.0826 C2H14NO6+ 1 148.0816 7.14
149.0211 C8H5O3+ 1 149.0233 -14.83
150.0547 C8H8NO2+ 2 150.055 -1.66
151.0415 C11H5N+ 3 151.0417 -1.02
152.0651 C5H12O5+ 1 152.0679 -18.25
153.053 C8H9O3+ 1 153.0546 -10.28
154.0488 C7H8NO3+ 2 154.0499 -6.89
156.0619 C4H12O6+ 2 156.0628 -5.97
164.0652 C6H12O5+ 1 164.0679 -16.5
166.0502 C8H8NO3+ 2 166.0499 2.08
167.0349 C8H7O4+ 2 167.0339 5.98
168.073 CH14NO8+ 1 168.0714 9.66
169.038 C7H7NO4+ 2 169.037 5.89
170.0806 C8H12NO3+ 2 170.0812 -3.3
172.061 C7H10NO4+ 2 172.0604 3.15
178.0483 C6H10O6+ 2 178.0472 6.35
179.0342 C9H7O4+ 1 179.0339 1.99
182.0478 CH12NO9+ 2 182.0507 -15.88
184.0576 C5H12O7+ 2 184.0578 -1.04
185.0472 C11H7NO2+ 2 185.0471 0.52
186.0782 C8H12NO4+ 2 186.0761 11.15
188.0852 C5H16O7+ 1 188.0891 -20.27
188.1325 C9H18NO3+ 1 188.1281 23.05
194.0839 C10H12NO3+ 2 194.0812 14.02
196.0622 C9H10NO4+ 3 196.0604 8.9
197.0463 C9H9O5+ 1 197.0444 9.3
202.0386 C7H8NO6+ 1 202.0346 19.86
208.0483 C6H10NO7+ 1 208.0452 15.08
210.0787 C10H12NO4+ 2 210.0761 12.46
214.0697 C9H12NO5+ 2 214.071 -6.19
215.0518 C9H11O6+ 1 215.055 -14.97
220.0626 C11H10NO4+ 3 220.0604 9.64
222.0751 C11H12NO4+ 2 222.0761 -4.39
225.03 C9H7NO6+ 1 225.0268 14.06
226.0738 C10H12NO5+ 2 226.071 12.48
232.0835 C9H14NO6+ 2 232.0816 8.29
234.9832 C10H3O7+ 1 234.9873 -17.47
238.0652 C8H14O8+ 2 238.0683 -13.19
241.0662 C11H13O6+ 1 241.0707 -18.37
250.0957 C9H16NO7+ 1 250.0921 14.43
256.0813 C11H14NO6+ 2 256.0816 -1.13
259.0688 C10H13NO7+ 1 259.0687 0.5
274.096 C11H16NO7+ 1 274.0921 14.28
277.1104 C11H19NO7+ 1 277.1156 -18.94
278.9775 C11H3O9+ 1 278.9772 1.17
289.0473 C10H11NO9+ 1 289.0428 15.62
292.1057 C11H18NO8+ 1 292.1027 10.23
310.1164 C11H20NO9+ 1 310.1133 10.25
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
56.0468 34.1 5
57.0335 243.8 37
60.0449 821.5 125
67.0551 76.4 11
68.0457 125 19
73.0289 278.2 42
81.0319 33.2 5
84.0455 312.5 47
85.0267 124.1 18
93.0315 35.7 5
94.1177 15 2
95.0468 61.8 9
96.042 155 23
96.1359 14 2
98.0559 42 6
99.0701 12.6 1
103.0389 205.5 31
107.0555 125.4 19
108.0454 59.1 9
112.0394 457.8 70
113.0233 65.3 9
114.056 244 37
118.0884 36.1 5
121.0281 1683.2 257
122.0818 24.1 3
123.0425 145.2 22
124.0373 69.1 10
125.1072 35.8 5
127.0365 28.2 4
128.0644 98.5 15
128.1211 15.1 2
130.0491 103.3 15
133.0889 37.9 5
135.0475 156.4 23
136.0419 209 31
137.0221 42 6
137.1013 13.2 2
138.0581 150 22
138.1344 8.2 1
139.0973 19.6 2
140.0667 213.1 32
142.0414 37 5
146.0394 78 11
148.0826 26 3
149.0211 82.1 12
150.0547 466.3 71
151.0415 343.4 52
152.0651 142.2 21
153.053 108.4 16
154.0488 596.9 91
156.0619 184.3 28
164.0652 39.6 6
166.0502 159 24
167.0349 1731 264
168.073 119.2 18
169.038 16 2
170.0806 292 44
172.061 428.2 65
178.0483 219.9 33
179.0342 750.1 114
182.0478 110 16
184.0576 384.3 58
185.0472 131.3 20
186.0782 265.5 40
188.0852 51 7
188.1325 14 2
194.0839 68 10
196.0622 280.3 42
197.0463 1169 178
202.0386 10.6 1
208.0483 44 6
210.0787 169.5 25
214.0697 437.7 66
215.0518 917 140
220.0626 136.4 20
222.0751 9 1
225.03 12 1
226.0738 119 18
232.0835 799 122
234.9832 7 1
238.0652 144 22
241.0662 15 2
250.0957 465 71
256.0813 605.7 92
259.0688 18.1 2
274.096 6529.4 999
277.1104 25.2 3
278.9775 31.1 4
289.0473 16.6 2
292.1057 1264.5 193
310.1164 409.4 62
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