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MassBank Record: MSBNK-Antwerp_Univ-METOX_P102103_FB57

N-ACETYLNEURAMINATE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Antwerp_Univ-METOX_P102103_FB57
RECORD_TITLE: N-ACETYLNEURAMINATE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+
DATE: 2021.12.23
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

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-996
AC$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 95348
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$SPLASH: splash10-006t-9700000000-93975078650b7c5b866b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  43.0182 C2H3O+ 1 43.0178 9
  51.0223 C4H3+ 1 51.0229 -11.45
  54.0347 C3H4N+ 1 54.0338 15.61
  55.0165 C3H3O+ 1 55.0178 -24.76
  61.027 C2H5O2+ 1 61.0284 -22.9
  65.038 C5H5+ 1 65.0386 -9.18
  68.0495 C4H6N+ 1 68.0495 0.52
  69.0328 C4H5O+ 1 69.0335 -9.36
  70.0296 C3H4NO+ 1 70.0287 12.77
  71.0126 C3H3O2+ 1 71.0128 -1.8
  79.0549 C6H7+ 1 79.0542 8.36
  80.0493 C5H6N+ 1 80.0495 -1.63
  82.0253 CH6O4+ 1 82.0261 -9.61
  82.0625 C2H10O3+ 1 82.0624 0.4
  83.0383 C4H5NO+ 1 83.0366 20.45
  84.0434 C4H6NO+ 2 84.0444 -11.58
  92.0509 C6H6N+ 1 92.0495 15.67
  94.0275 C5H4NO+ 2 94.0287 -13.54
  94.0664 C6H8N+ 1 94.0651 13.61
  95.0487 C6H7O+ 1 95.0491 -5.02
  96.0426 C2H8O4+ 2 96.0417 9.56
  97.0295 C5H5O2+ 1 97.0284 10.99
  98.0569 C2H10O4+ 1 98.0574 -5.02
  100.0372 CH8O5+ 2 100.0366 6.18
  102.0334 C7H4N+ 2 102.0338 -4.59
  103.0366 C4H7O3+ 1 103.039 -22.99
  104.0481 C4H8O3+ 2 104.0468 12.12
  104.1084 C5H14NO+ 1 104.107 13.41
  106.0601 C4H10O3+ 1 106.0624 -22.13
  106.1234 C5H16NO+ 1 106.1226 7.37
  107.0497 C7H7O+ 1 107.0491 5.19
  108.0404 C3H8O4+ 1 108.0417 -11.8
  109.0943 H15NO5+ 1 109.0945 -1.8
  110.0563 C3H10O4+ 1 110.0574 -9.87
  112.1204 H18NO5+ 1 112.1179 22.05
  114.0501 C2H10O5+ 1 114.0523 -19.19
  118.9858 C2HNO5+ 1 118.9849 7.17
  120.0422 C4H8O4+ 2 120.0417 3.95
  121.0265 C7H5O2+ 1 121.0284 -15.67
  122.0544 C4H10O4+ 1 122.0574 -24.54
  123.0432 C7H7O2+ 1 123.0441 -6.65
  124.04 C6H6NO2+ 1 124.0393 5.49
  128.0345 C5H6NO3+ 2 128.0342 2.24
  132.0387 C5H8O4+ 1 132.0417 -23.07
  133.0186 C7H3NO2+ 2 133.0158 20.5
  133.1012 C10H13+ 1 133.1012 0.02
  134.0577 C5H10O4+ 2 134.0574 2.78
  136.0434 H10NO7+ 1 136.0452 -12.96
  137.0454 C4H9O5+ 2 137.0444 6.98
  138.059 H12NO7+ 1 138.0608 -13.03
  140.0362 C6H6NO3+ 1 140.0342 14.37
  146.0574 C6H10O4+ 2 146.0574 0.49
  146.0938 C7H14O3+ 2 146.0937 0.48
  148.0272 C4H6NO5+ 1 148.024 21.6
  150.0546 C8H8NO2+ 2 150.055 -2.2
  152.0284 C11H4O+ 2 152.0257 17.86
  152.0684 C5H12O5+ 2 152.0679 2.95
  153.0005 C3H5O7+ 2 153.003 -16.11
  153.0507 H11NO8+ 1 153.0479 18.02
  154.0494 C7H8NO3+ 2 154.0499 -2.76
  155.9796 CH2NO8+ 1 155.9775 13.73
  156.0059 C6H4O5+ 2 156.0053 3.56
  160.0346 C6H8O5+ 1 160.0366 -12.96
  169.0392 C7H7NO4+ 2 169.037 13.39
  185.1251 C6H19NO5+ 1 185.1258 -3.55
  197.0345 C8H7NO5+ 1 197.0319 13.11
  214.0601 C5H12NO8+ 1 214.0557 20.16
  215.9871 C7H4O8+ 1 215.9901 -13.59
  228.9602 C7HO9+ 1 228.9615 -5.91
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  43.0182 459.8 366
  51.0223 99.7 79
  54.0347 60.8 48
  55.0165 304.8 242
  61.027 347.9 277
  65.038 177.2 141
  68.0495 633.1 504
  69.0328 79.2 63
  70.0296 14.1 11
  71.0126 125.6 100
  79.0549 227 180
  80.0493 249.1 198
  82.0253 106 84
  82.0625 94.3 75
  83.0383 197 156
  84.0434 306.4 243
  92.0509 133.6 106
  94.0275 55.2 43
  94.0664 86.4 68
  95.0487 379.5 302
  96.0426 363.3 289
  97.0295 499.1 397
  98.0569 338.7 269
  100.0372 21.2 16
  102.0334 23.1 18
  103.0366 141.7 112
  104.0481 165.4 131
  104.1084 11.4 9
  106.0601 258 205
  106.1234 18.6 14
  107.0497 48.1 38
  108.0404 183.1 145
  109.0943 9 7
  110.0563 98.6 78
  112.1204 13 10
  114.0501 59.9 47
  118.9858 13.2 10
  120.0422 152 121
  121.0265 1254.6 999
  122.0544 99 78
  123.0432 140 111
  124.04 165.3 131
  128.0345 35.9 28
  132.0387 132.5 105
  133.0186 78 62
  133.1012 7 5
  134.0577 38.4 30
  136.0434 161.4 128
  137.0454 79.4 63
  138.059 138.1 109
  140.0362 224.9 179
  146.0574 35.6 28
  146.0938 9.2 7
  148.0272 73.6 58
  150.0546 388.5 309
  152.0284 52.9 42
  152.0684 15.5 12
  153.0005 35.8 28
  153.0507 6 4
  154.0494 70.4 56
  155.9796 11.2 8
  156.0059 7 5
  160.0346 67.2 53
  169.0392 6.3 5
  185.1251 16 12
  197.0345 43.6 34
  214.0601 100.4 79
  215.9871 7.3 5
  228.9602 6 4
//

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