ACCESSION: MSBNK-MSSJ-MSJ02410
RECORD_TITLE: GlcNAcAsn; ESI-QQ; MS2; Negative; [M-H]-; CID; CE: 10 eV
DATE: 2023.02.22
AUTHORS: Yoshinao Wada, Osaka Women's and Children's Hospital, Osaka Prefectural Hospital Organization, 840 Murodou, Izumi City, Osaka 594-1101, Japan.
LICENSE: CC BY
COPYRIGHT: Yoshinao Wada, Osaka Women's and Children's Hospital, Osaka Prefectural Hospital Organization, 840 Murodou, Izumi City, Osaka 594-1101, Japan.
COMMENT: QTRAP 4500 is a "QqQ" type instrument. In MassBank, type QqQ is classified into "QQ". Stepsize is 0.10 Da.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 22HP8019 to the Mass Spectrometry Society of Japan.
COMMENT: The sample was injected by direct infusion.

CH$NAME: GlcNAcAsn
CH$NAME: N4-(beta-N-Acetyl-D-glucosaminyl)-L-asparagine
CH$NAME: Beta-D-GlcNAc-1->N-Asn
CH$COMPOUND_CLASS: Non-natural product.
CH$FORMULA: C₁₂H₂₁N₃O₈
CH$EXACT_MASS: 335.132865
CH$SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC(=O)C[C@@H](C(=O)O)N)CO)O)O
CH$IUPAC: InChI=1S/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-7(18)2-5(13)12(21)22/h5-6,8-11,16,19-20H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,21,22)/t5-,6+,8+,9+,10+,11+/m0/s1
CH$LINK: CHEBI 17261
CH$LINK: CHEMSPIDER 110370
CH$LINK: INCHIKEY YTTRPBWEMMPYSW-HRRFRDKFSA-N
CH$LINK: PUBCHEM CID:123826

AC$INSTRUMENT: Triple Quad 4500 (AB Sciex Pte. Ltd., USA)
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 334.125578
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0009000000-e64b4366d39273fb84bf
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  118.9503 2 [C4H10O4-3H]- 119.034981 0.085(711.9) OCC(O)C(O)CO True
  195.922 22 [C7H12N2O5-8H]- 196.012564 0.091(462.24) O=CNC1OCC(O)C(O)C1NC=O False
  213.9592 12 [C8H15NO6-7H]- 214.035709 0.077(357.59) O=C(O)CCC(=O)NCOC(CO)CO True
  315.9957 234 [C12H20N2O8-4H]- 316.091227 0.096(302.31) O=C(O)CCC(=O)NC1OC(CO)C(O)C(O)C1NC(=O)C False
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  112.8749 13692 18
  118.9503 1769 2
  178.8878 1673 2
  195.922 16365 22
  201.7929 1865 2
  213.9592 8981 12
  298.9515 5404 7
  315.9957 174600 234
  334.0177 745440 999
//