ACCESSION: MSBNK-MSSJ-MSJ02411
RECORD_TITLE: GlcNAcAsn; ESI-QQ; MS2; Negative; [M-H]-; CID; CE: 15 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$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$SPLASH: splash10-00lr-0219000000-6072f0459beea44a6e0f
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  100.9629 4 [C4H6O3-H]- 101.024416 0.062(609.29) O=CCCC(=O)O True
  110.984 2 [C5H10O3-7H]- 111.008769 0.025(223.18) OC1COCCC1O True
  142.1 1 [C6H13NO3-5H]- 142.050962 0.049(345.1) OC1C(O)C(N)COC1C True
  153.1 1 [C6H12N2O3-7H]- 153.030566 0.069(453.52) O=C(NCC(O)NC(=O)C)C True
  153.9848 2 [C6H11NO4-7H]- 154.014575 0.03(193.36) O=CNC1COCC(O)C1O True
  195.9242 252 [C7H12N2O5-8H]- 196.012564 0.088(451.01) O=CNC1OCC(O)C(O)C1NC=O False
  197.0605 2 [C8H16N2O4-7H]- 197.056781 0.004(18.87) O=C(NC1OCC(O)C(O)C1)CCN True
  213.9373 164 [C8H15NO6-7H]- 214.035709 0.098(459.99) O=C(O)CCC(=O)NCOC(CO)CO True
  256.0727 5 [C10H19N3O5-5H]- 256.0939 0.021(82.79) O=C(NC1C(OCC(O)C1O)NC(=O)CCN)C True
  315.9935 872 [C12H20N2O8-4H]- 316.091227 0.098(309.27) O=C(O)CCC(=O)NC1OC(CO)C(O)C(O)C1NC(=O)C False
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  100.9629 1320 4
  110.984 515 2
  112.8909 85959 259
  118.8848 8165 25
  136.8742 969 3
  142.1 412 1
  152.8429 680 2
  153.1 371 1
  153.9848 536 2
  154.5 351 1
  154.8849 866 3
  169.8909 454 1
  178.8873 6495 20
  195.9242 83835 252
  197.0605 619 2
  199.931 392 1
  201.9452 10206 31
  213.9373 54392 164
  225.9087 371 1
  237.8943 948 3
  246.923 804 2
  256.0727 1649 5
  298.9494 19299 58
  315.9935 289750 872
  317.2679 392 1
  334.0157 332020 999
//