ACCESSION: MSBNK-MSSJ-MSJ00797
RECORD_TITLE: UDP-glucose; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 50 V
DATE: 2021.11.16
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: The sample was injected by direct infusion.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 21HP8020 to the Mass Spectrometry Society of Japan.

CH$NAME: UDP-glucose
CH$COMPOUND_CLASS: UDP-sugar
CH$FORMULA: C₁₅H₂₄N₂O₁₇P₂
CH$EXACT_MASS: 566.05502
CH$SMILES: C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
CH$LINK: CAS 133-89-1
CH$LINK: CHEBI 18066
CH$LINK: CHEMSPIDER 8308
CH$LINK: INCHIKEY HSCJRCZFDFQWRP-JZMIEXBBSA-N
CH$LINK: PUBCHEM CID:8629

AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA)
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 565.04774
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00ba-9342000000-07fbb72e4505e19c6c59
PK$ANNOTATION: m/z formula exact_mass error(ppm) SMILES_of_ion, HR_rules
  78.9579 [H3O3P-3H]- 78.959053 14.6 O=P(O)O True
  96.9685 [H3O4P-H]- 96.969622 11.57 O=P(O)(O)O True
  111.0189 [C4H4N2O2-H]- 111.019999 9.9 O=C1C=CNC(=O)N1 True
  138.9789 [C2H7O5P-3H]- 138.980186 9.26 O=P(O)OC(O)CO True
  150.9788 [C3H9O5P-5H]- 150.980192 9.22 O=P(O)OCOCCO True
  158.924 [H4O6P2-3H]- 158.925392 8.76 O=P(O)OP(=O)(O)O True
  210.9995 [C5H11O7P-3H]- 211.00132 8.62 O=P(O)(O)OCC1OCC(O)C1O True
  241.01 [C6H13O8P-3H]- 241.011879 7.8 O=P(O)OC1OC(CO)C(O)C(O)C1O True
  272.9555 [C5H12O9P2-5H]- 272.95709 5.82 O=P(O)OP(=O)(O)OCC1OCC(O)C1O True
  323.0268 [C9H13N2O9P-H]- 323.028582 5.52 O=C1C=CN(C(=O)N1)C2OC(COP(=O)(O)O)C(O)C2O True
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  78.9579 1.49086 999
  96.9685 0.89202 598
  111.0189 0.21628 145
  138.9789 0.12595 84
  150.9788 0.1341 90
  158.924 0.43939 294
  210.9995 0.28166 189
  241.01 0.52756 354
  272.9555 0.39853 267
  323.0268 0.66533 446
//