ACCESSION: MSBNK-MSSJ-MSJ02407
RECORD_TITLE: GlcNAcAsn; ESI-QQ; MS2; Positive; [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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$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$SPLASH: splash10-0f8i-0943000000-9224591f9b73429285ff
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  126.0694 350 [C5H9NO3-5H]+ 126.018569 0.051(403.2) O=C(O)CCC(=O)NC True
  133.0515 999 [C4H8N2O3+H]+ 133.060774 0.009(69.7) O=C(O)C(N)CC(=O)N True
  186.1111 57 [C8H15NO4-3H]+ 186.076089 0.035(188.12) O=C(NC1COC(C)C(O)C1O)C True
  204.0959 657 [C8H15NO5-H]+ 204.086643 0.009(45.36) O=C(NC1COC(CO)C(O)C1O)C True
  216.1032 12 [C8H15N3O4-H]+ 216.097889 0.005(24.58) O=C(O)C(N)CC(=O)NCCNC(=O)C True
  240 6 [C10H19N3O4-5H]+ 240.097884 0.098(407.85) O=C(NC1C(OCCC1O)NC(=O)CCN)C True
  258.0516 6 [C10H19N3O5-3H]+ 258.108453 0.057(220.32) O=C(NC1C(OCC(O)C1O)NC(=O)CCN)C True
  276.2 2 [C11H21N3O5+H]+ 276.155409 0.045(161.45) O=C(NC1C(OC(C)C(O)C1O)NC(=O)CCN)C True
  277.085 7 [C10H18N2O7-H]+ 277.103016 0.018(65.02) O=C(O)C(N)CC(=O)NC1OC(CO)C(O)C(O)C1 True
  282.0632 5 [C12H21N3O5-5H]+ 282.108459 0.045(160.46) O=CC(N)CC(=O)NC1OC(C)CC(O)C1NC(=O)C True
  290 2 [C10H17N3O7-H]+ 290.098285 0.098(338.91) O=CNC1C(OCC(O)C1O)NC(=O)CC(N)C(=O)O True
  300.1 5 [C12H21N3O6-3H]+ 300.119012 0.019(63.35) O=CC(N)CC(=O)NC1OC(C)C(O)C(O)C1NC(=O)C True
  318.1501 67 [C12H21N3O7-H]+ 318.129566 0.021(64.54) O=CC(N)CC(=O)NC1OC(CO)C(O)C(O)C1NC(=O)C True
  336.1311 505 [C12H21N3O8+H]+ 336.14015 0.009(26.92) O=C(O)C(N)CC(=O)NC1OC(CO)C(O)C(O)C1NC(=O)C True
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  115.8625 320 6
  116.4 120 2
  126.0694 18140 350
  127.1 60 1
  133.0515 51740 999
  137.8 620 12
  138.2156 540 10
  143.9 140 3
  168.1769 780 15
  168.6 160 3
  181.2 100 2
  185.4 60 1
  186.1111 2960 57
  204.0959 34020 657
  216.1032 600 12
  220.7 140 3
  239.7 120 2
  240 320 6
  240.3125 200 4
  240.7 140 3
  258.0516 320 6
  258.4687 440 8
  276.2 120 2
  276.7 80 2
  277.085 340 7
  277.35 240 5
  282.0632 260 5
  290 80 2
  290.3 220 4
  294.7 260 5
  295.0375 1080 21
  299.9 280 5
  300.1 280 5
  300.3607 340 7
  301.165 260 5
  318.1501 3480 67
  318.9 180 3
  319.3 140 3
  336.1311 26180 505
//