ACCESSION: MSBNK-MSSJ-MSJ00795
RECORD_TITLE: UDP-glucose; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-00di-0009010000-76ca6913a278c1599ddd
PK$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
  210.9992 [C5H11O7P-3H]- 211.00132 10.05 O=P(O)(O)OCC1OCC(O)C1O True
  241.0096 [C6H13O8P-3H]- 241.011879 9.46 O=P(O)OC1OC(CO)C(O)C(O)C1O True
  320.9759 [C6H14O11P2-3H]- 320.978203 7.17 O=P(O)OP(=O)(O)OC1OC(CO)C(O)C(O)C1O True
  323.0262 [C9H13N2O9P-H]- 323.028582 7.37 O=C1C=CN(C(=O)N1)C2OC(COP(=O)(O)O)C(O)C2O True
  384.9813 [C9H14N2O11P2-3H]- 384.984367 7.97 O=C1C=CN(C(=O)N1)C2OC(COP(=O)(O)OP(=O)O)C(O)C2O True
  565.0437 [C15H24N2O17P2-H]- 565.047777 7.22 O=C1C=CN(C(=O)N1)C2OC(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O)C(O)C2O True
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  78.9579 0.1776 12
  96.9685 0.123 9
  210.9992 0.1966 14
  241.0096 0.6303 44
  320.9759 0.3455 24
  323.0262 14.4337 999
  384.9813 0.6979 48
  565.0437 3.1935 221
//