ACCESSION: MSBNK-MSSJ-MSJ00796
RECORD_TITLE: UDP-glucose; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-00di-2039000000-f6f7f9c92d5e28f266b6
PK$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
  150.9787 [C3H9O5P-5H]- 150.980192 9.88 O=P(O)OCOCCO True
  158.9238 [H4O6P2-3H]- 158.925392 10.02 O=P(O)OP(=O)(O)O True
  210.9995 [C5H11O7P-3H]- 211.00132 8.62 O=P(O)(O)OCC1OCC(O)C1O True
  241.0098 [C6H13O8P-3H]- 241.011879 8.63 O=P(O)OC1OC(CO)C(O)C(O)C1O True
  272.9553 [C5H12O9P2-5H]- 272.95709 6.56 O=P(O)OP(=O)(O)OCC1OCC(O)C1O True
  280.0207 [C8H14NO8P-3H]- 280.022789 7.46 O=CC=CNC1OC(COP(=O)(O)O)C(O)C1O True
  320.9763 [C6H14O11P2-3H]- 320.978203 5.93 O=P(O)OP(=O)(O)OC1OC(CO)C(O)C(O)C1O True
  323.0266 [C9H13N2O9P-H]- 323.028582 6.13 O=C1C=CN(C(=O)N1)C2OC(COP(=O)(O)O)C(O)C2O True
  384.9815 [C9H14N2O11P2-3H]- 384.984367 7.45 O=C1C=CN(C(=O)N1)C2OC(COP(=O)(O)OP(=O)O)C(O)C2O True
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  78.9579 0.87228 177
  96.9685 0.57536 117
  111.0189 0.12872 26
  150.9787 0.09743 20
  158.9238 0.21903 44
  210.9995 0.44543 90
  241.0098 0.79364 161
  272.9553 0.45465 92
  280.0207 0.36055 73
  320.9763 0.3435 70
  323.0266 4.92962 999
  384.9815 0.55405 112
//