ACCESSION: MSBNK-MSSJ-MSJ02406
RECORD_TITLE: GlcNAcAsn; ESI-QQ; MS2; Positive; [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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 336.140132
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0219000000-72a10207fc68b6c4fbd6
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  126.0248 31 [C5H9NO3-5H]+ 126.018569 0.006(49.44) O=C(O)CCC(=O)NC True
  133.0723 216 [C4H8N2O3+H]+ 133.060774 0.012(86.62) O=C(O)C(N)CC(=O)N True
  186.0562 15 [C8H15NO4-3H]+ 186.076089 0.02(106.9) O=C(NC1COC(C)C(O)C1O)C True
  204.0812 144 [C8H15NO5-H]+ 204.086643 0.005(26.67) O=C(NC1COC(CO)C(O)C1O)C True
  318.0864 51 [C12H21N3O7-H]+ 318.129566 0.043(135.7) O=CC(N)CC(=O)NC1OC(CO)C(O)C(O)C1NC(=O)C True
  336.096 999 [C12H21N3O8+H]+ 336.14015 0.044(131.36) O=C(O)C(N)CC(=O)NC1OC(CO)C(O)C(O)C1NC(=O)C True
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  126.0248 2820 31
  133.0723 19720 216
  167.7 140 2
  186.0562 1360 15
  186.3833 1000 11
  204.0812 13200 144
  216.6 160 2
  257.8909 420 5
  258.3879 460 5
  276.9 240 3
  277.2667 160 2
  281.9 120 1
  295.04 700 8
  295.46 240 3
  299.7 160 2
  318.0864 4660 51
  318.7 120 1
  336.096 91400 999
//