ACCESSION: MSBNK-MSSJ-MSJ02408
RECORD_TITLE: GlcNAcAsn; ESI-QQ; MS2; Positive; [M+H]+; CID; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$SPLASH: splash10-0fai-0930000000-3fa036831e46302196f1
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  116 17 [C4H7NO3-H]+ 116.034221 0.034(295.01) O=CCC(N)C(=O)O True
  126.0963 987 [C5H9NO3-5H]+ 126.018569 0.078(616.44) O=C(O)CCC(=O)NC True
  133.0931 999 [C4H8N2O3+H]+ 133.060774 0.032(242.88) O=C(O)C(N)CC(=O)N True
  138.1169 68 [C7H15NO2-7H]+ 138.054951 0.062(448.52) O=C(NCC(O)CCC)C True
  144.1639 23 [C6H13NO3-3H]+ 144.065515 0.098(682.45) OC1C(O)C(N)COC1C True
  167 6 [C7H14N2O3-7H]+ 167.045125 0.045(270.21) O=C(NCC(O)NC(=O)CC)C True
  168.1014 52 [C7H15N3O2-5H]+ 168.076751 0.025(146.63) O=C(NCCNC(=O)CCN)C True
  186.1257 80 [C8H15NO4-3H]+ 186.076089 0.05(266.54) O=C(NC1COC(C)C(O)C1O)C True
  194.1 3 [C7H15NO5+H]+ 194.102293 0.002(11.81) O=C(NCC(O)C(O)C(O)CO)C True
  198.0909 8 [C8H17N3O3-5H]+ 198.087325 0.004(18.05) O=C(NC(CO)CNC(=O)CCN)C True
  203 7 [C7H14N2O5-3H]+ 203.066247 0.066(326.34) O=CNC1C(O)C(O)C(OC1N)CO True
  204.11 647 [C8H15NO5-H]+ 204.086643 0.023(114.43) O=C(NC1COC(CO)C(O)C1O)C True
  211 8 [C9H16N2O4-5H]+ 211.071334 0.071(338.08) O=C(NC1OCCC(O)C1NC(=O)C)C True
  216.1 29 [C8H15N3O4-H]+ 216.097889 0.002(9.77) O=C(O)C(N)CC(=O)NCCNC(=O)C True
  223.2167 7 [C8H18N2O5+H]+ 223.128843 0.088(393.59) O=C(NCOC(CO)C(O)CO)CCN True
  239.9889 33 [C9H17N3O5-7H]+ 240.061497 0.073(302.5) O=CNCC(OCCO)NC(=O)CC(N)C=O True
  241.1286 4 [C10H18N2O5-5H]+ 241.081893 0.047(193.7) O=C(NC1C(OCC(O)C1O)NC(=O)CC)C True
  265.1 3 [C9H18N2O7-H]+ 265.103016 0.003(11.38) O=C(O)C(N)CC(=O)NCOC(CO)C(O)CO True
  277.1 6 [C10H18N2O7-H]+ 277.103016 0.003(10.88) O=C(O)C(N)CC(=O)NC1OC(CO)C(O)C(O)C1 True
  282.0267 15 [C12H21N3O5-5H]+ 282.108459 0.082(289.9) O=CC(N)CC(=O)NC1OC(C)CC(O)C1NC(=O)C True
  290.1 4 [C11H21N3O6-H]+ 290.134662 0.035(119.48) O=C(NC1C(OC(CO)C(O)C1O)NC(=O)CCN)C True
  300.05 3 [C12H21N3O6-3H]+ 300.119012 0.069(230) O=CC(N)CC(=O)NC1OC(C)C(O)C(O)C1NC(=O)C True
  318.2078 30 [C12H21N3O7-H]+ 318.129566 0.078(245.86) O=CC(N)CC(=O)NC1OC(CO)C(O)C(O)C1NC(=O)C True
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  108.9 160 5
  114.8 120 4
  115.2105 220 8
  115.6 240 8
  116 500 17
  116.2 420 14
  126.0963 28760 987
  133.0931 29120 999
  138.1169 1980 68
  143.8917 660 23
  144.1639 660 23
  149.4 140 5
  156.78 160 5
  157.2 120 4
  167 180 6
  168.1014 1520 52
  175.3 200 7
  179.4 160 5
  181.3 120 4
  186.1257 2340 80
  194.1 80 3
  194.3 80 3
  198.0909 240 8
  198.4 180 6
  203 200 7
  203.3 220 8
  204.11 18860 647
  210.7 240 8
  211 240 8
  211.2 180 6
  211.4 100 3
  215.6 60 2
  216.1 840 29
  223.2167 200 7
  229.4 100 3
  239.9889 960 33
  241.1286 120 4
  257.9 120 4
  265.1 80 3
  276.7 100 3
  277.1 180 6
  277.4 260 9
  282.0267 440 15
  282.4 160 5
  290.1 120 4
  294.8 240 8
  295.0333 400 14
  295.3826 260 9
  295.6 260 9
  300.05 100 3
  301.1 80 3
  318.2078 860 30
  319.2385 320 11
  319.6 220 8
  319.8 100 3
  336.1948 3840 132
//