ACCESSION: MSBNK-MSSJ-MSJ02409
RECORD_TITLE: GlcNAcAsn; ESI-QQ; MS2; Positive; [M+H]+; CID; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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: splash10-004i-0910000000-4b5bc6e2e8cbdde57326
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
109.1 10 [C5H12N2O-7H]+ 109.039639 0.06(553.26) O=C(NCC)CCN True
111.04 7 [C6H12O2-5H]+ 111.044059 0.004(36.55) OC1CCOC(C)C1 True
122 16 [C4H11NO3+H]+ 122.081167 0.081(665.3) OCC(OCN)CO True
122.9 8 [C5H9NO3-8H]+ 122.995094 0.095(773.75) O=CCCC(=O)NCO False
124.915 20 [C4H8N2O3-7H]+ 124.998173 0.083(665.84) O=CNCC(O)NC=O True
126.0742 999 [C6H13NO2-5H]+ 126.054961 0.019(152.6) OC1CC(OCC1N)C True
133.1164 329 [C4H8N2O3+H]+ 133.060774 0.056(417.88) O=C(O)C(N)CC(=O)N True
134.9 15 [C6H11NO3-10H]+ 134.995099 0.095(704.96) O=CCCC(=O)NC(O)C False
137 6 [C5H12O4+H]+ 137.080839 0.081(590.07) OCC(O)C(OC)CO True
138.0844 204 [C7H15NO2-7H]+ 138.054951 0.029(213.26) O=C(NCC(O)CCC)C True
144.0307 43 [C5H11NO4-5H]+ 144.029128 0.002(10.91) O=CNCOC(CO)CO True
149.2 15 [C6H16N2O2+H]+ 149.128462 0.072(479.48) OC(CC)C(O)C(N)CN True
156 9 [C6H11NO4-5H]+ 156.029128 0.029(186.72) O=CNC1COCC(O)C1O True
165 6 [C5H12N2O4+H]+ 165.086988 0.087(527.2) O=CNC(C(O)N)C(O)CO True
167.025 16 [C7H14N2O3-7H]+ 167.045125 0.02(120.49) O=C(NCC(O)NC(=O)CC)C True
168.071 42 [C8H15NO3-5H]+ 168.06552 0.005(32.6) O=C(NC1COC(C)CC1O)C True
179.1 6 [C6H14N2O4+H]+ 179.102629 0.003(14.68) OCC1OC(N)C(N)C(O)C1O True
181.0654 37 [C8H16N2O3-7H]+ 181.060765 0.005(25.6) O=C(NC(CO)CNC(=O)CC)C True
186.0559 41 [C8H15NO4-3H]+ 186.076089 0.02(108.51) O=C(NC1COC(C)C(O)C1O)C True
194.1962 29 [C7H15NO5+H]+ 194.102293 0.094(483.57) O=C(NCC(O)C(O)C(O)CO)C True
203 13 [C7H14N2O5-3H]+ 203.066247 0.066(326.34) O=CNC1C(O)C(O)C(OC1N)CO True
204.0884 98 [C8H15NO5-H]+ 204.086643 0.002(8.61) O=C(NC1COC(CO)C(O)C1O)C True
222.9364 6 [C9H16N2O5-9H]+ 223.034953 0.099(442.07) O=CNCC(OCCO)NC(=O)CCC=O True
240.07 16 [C10H19N3O4-5H]+ 240.097884 0.028(116.15) O=C(NC1C(OCCC1O)NC(=O)CCN)C True
247.1 5 [C9H16N2O6-H]+ 247.092456 0.008(30.53) O=CNC1OC(CO)C(O)C(O)C1NC(=O)C True
262.1625 6 [C10H19N3O5+H]+ 262.139753 0.023(86.77) O=C(NC1C(OCC(O)C1O)NC(=O)CCN)C True
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
100.9 520 30
101.2 160 9
101.4 160 9
106.2 120 7
108.7 300 17
109.1 180 10
109.3 200 12
109.8 140 8
110.3 120 7
111.04 120 7
115.7864 520 30
116.3 780 45
118.7 80 5
122 280 16
122.9 140 8
123.6 100 6
124.7 160 9
124.915 340 20
126.0742 17200 999
127 240 14
127.2167 120 7
133.1164 5660 329
134.9 260 15
137 100 6
137.2 180 10
138.0844 3520 204
139 220 13
144.0307 740 43
145.3 120 7
148.8 120 7
149.2 260 15
150.7688 220 13
151.2833 300 17
152.8 240 14
154.2 240 14
155.8333 160 9
156 160 9
156.38 160 9
156.9 180 10
157.1 100 6
157.4 140 8
160.8 120 7
162.3 100 6
165 100 6
167.025 280 16
168.071 720 42
179.1 100 6
180.6 180 10
181.0654 640 37
186.0559 700 41
193.8 80 5
194.1962 500 29
195.1 260 15
195.4 100 6
197.9 100 6
198.2 120 7
198.8 120 7
203 220 13
204.0884 1680 98
205.176 300 17
210.9 160 9
211.3 220 13
216.29 180 10
222.3 100 6
222.9364 100 6
223.4 140 8
223.9 80 5
240.07 280 16
240.4 160 9
247.1 80 5
262.1625 100 6
264.8 180 10
294.7 80 5
295 140 8
295.2 560 33
336.2422 1600 93
//
