ACCESSION: MSBNK-Antwerp_Univ-METOX_P101405_F638
RECORD_TITLE: N-ACETYLGALACTOSAMINE; 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 1014

CH$NAME: N-ACETYLGALACTOSAMINE
CH$NAME: N-Acetyl-beta-D-galactosamine
CH$NAME: N-[(2R,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₈H₁₅NO₆
CH$EXACT_MASS: 221.0899
CH$SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O
CH$IUPAC: InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m1/s1
CH$LINK: CAS 1811-31-0
CH$LINK: CHEBI 28497
CH$LINK: KEGG C05021
CH$LINK: PUBCHEM CID:440552
CH$LINK: INCHIKEY OVRNDRQMDRJTHS-JAJWTYFOSA-N
CH$LINK: CHEMSPIDER 389452

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-987
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.215 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 244.079
MS$FOCUSED_ION: PRECURSOR_M/Z 222.0972
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 639347
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$SPLASH: splash10-002u-4900000000-e25e293e69a8d625b89a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0383 C3H5+ 1 41.0386 -6.4
  43.0183 C2H3O+ 1 43.0178 10.97
  45.0331 C2H5O+ 1 45.0335 -8.82
  55.0531 C4H7+ 1 55.0542 -21.37
  56.0476 H8O3+ 1 56.0468 14.43
  60.0454 C2H6NO+ 1 60.0444 17.2
  67.0534 C5H7+ 1 67.0542 -12.61
  68.0497 C4H6N+ 1 68.0495 3.01
  70.0651 C4H8N+ 1 70.0651 -0.36
  71.0495 C4H7O+ 1 71.0491 4.6
  72.0439 C3H6NO+ 1 72.0444 -7.43
  74.0613 C3H8NO+ 1 74.06 17.2
  80.0493 C5H6N+ 1 80.0495 -2.62
  81.0341 C5H5O+ 1 81.0335 7.98
  82.0626 C2H10O3+ 1 82.0624 1.67
  84.0457 C4H6NO+ 1 84.0444 15.13
  86.0579 CH10O4+ 2 86.0574 6.67
  96.0455 C5H6NO+ 1 96.0444 11.61
  98.0603 C5H8NO+ 1 98.06 2.61
  99.0426 C5H7O2+ 1 99.0441 -14.68
  100.0351 CH8O5+ 1 100.0366 -15.26
  103.0391 C4H7O3+ 2 103.039 1.27
  108.0459 C6H6NO+ 1 108.0444 14.35
  109.0292 C6H5O2+ 1 109.0284 7.4
  110.0594 C6H8NO+ 2 110.06 -6.03
  116.0667 C2H12O5+ 1 116.0679 -10.62
  122.0601 C7H8NO+ 2 122.06 0.61
  124.0374 C3H8O5+ 2 124.0366 6.49
  126.0559 C6H8NO2+ 1 126.055 7.83
  127.0397 C6H7O3+ 1 127.039 5.67
  128.0949 C3H14NO4+ 1 128.0917 24.77
  138.0557 C7H8NO2+ 1 138.055 5.69
  139.9948 C5H2NO4+ 1 139.9978 -21.49
  140.0696 C7H10NO2+ 2 140.0706 -6.97
  144.066 C6H10NO3+ 2 144.0655 3.19
  145.9852 C4H2O6+ 2 145.9846 3.93
  146.1168 C7H16NO2+ 1 146.1176 -4.99
  147.0533 C5H9NO4+ 1 147.0526 4.47
  148.1071 C7H16O3+ 1 148.1094 -15.33
  150.0497 C5H10O5+ 1 150.0523 -17.21
  156.0608 C4H12O6+ 1 156.0628 -13.37
  162.0738 C6H12NO4+ 1 162.0761 -13.82
  168.0664 C8H10NO3+ 2 168.0655 5.37
  186.0762 C8H12NO4+ 1 186.0761 0.47
  204.0877 C8H14NO5+ 1 204.0866 5.1
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  41.0383 221.4 14
  43.0183 931 62
  45.0331 121.8 8
  55.0531 253.3 16
  56.0476 80.4 5
  60.0454 3499.3 234
  67.0534 89.3 5
  68.0497 512.2 34
  70.0651 670.1 44
  71.0495 125.1 8
  72.0439 401.2 26
  74.0613 47.8 3
  80.0493 767.1 51
  81.0341 1135.4 76
  82.0626 251.3 16
  84.0457 8000.6 535
  86.0579 115.3 7
  96.0455 5586.9 374
  98.0603 4262.1 285
  99.0426 745.1 49
  100.0351 55 3
  103.0391 58 3
  108.0459 1043.8 69
  109.0292 614.9 41
  110.0594 281.4 18
  116.0667 156.8 10
  122.0601 129 8
  124.0374 81 5
  126.0559 14914.1 999
  127.0397 1667.2 111
  128.0949 23 1
  138.0557 12662.1 848
  139.9948 35.6 2
  140.0696 178.6 11
  144.066 14002.7 937
  145.9852 48.1 3
  146.1168 43.1 2
  147.0533 19 1
  148.1071 26.5 1
  150.0497 21.1 1
  156.0608 101.6 6
  162.0738 352.7 23
  168.0664 3006.2 201
  186.0762 8456.6 566
  204.0877 5538.3 370
//