ACCESSION: MSBNK-MSSJ-MSJ02413
RECORD_TITLE: GlcNAcAsn; ESI-QQ; MS2; Negative; [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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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: splash10-03fs-0900000000-8716a9f4e010dbac97d1
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
100.1 8 [C4H7NO2-H]- 100.0404 0.06(595.41) O=CCC(N)C=O True
107 1 [C6H12O2-9H]- 107.013856 0.014(129.49) OC1CCOC(C)C1 True
110.904 88 [C4H7NO3-6H]- 110.996193 0.092(831.29) O=C(O)CCC(=O)N False
118.9097 103 [C5H10N2O2-11H]- 118.988707 0.079(664.43) O=CNCC(NC=O)C True
122.92 1 [C4H8N2O3-9H]- 122.983621 0.064(517.58) O=CNCC(O)NC=O True
124.0824 3 [C5H9NO3-7H]- 124.004016 0.078(631.71) O=C(O)CCC(=O)NC True
126.975 8 [C6H12O3-5H]- 127.040067 0.065(512.44) OC1CCOC(C)C1O True
130.94 9 [C5H12O4-5H]- 131.034986 0.095(725.42) OCC(O)C(OC)CO True
134.9659 5 [C6H12N2O2-9H]- 135.019998 0.054(400.82) O=CC(N)CC(=O)NCC True
135.8978 6 [C5H10N2O3-10H]- 135.991436 0.094(689.02) O=CNCC(O)NC(=O)C False
136.9112 182 [C5H10N2O3-9H]- 136.999261 0.088(643.2) O=CNCC(O)NC(=O)C True
139.1 2 [C6H12N2O2-5H]- 139.051298 0.049(350.12) O=C(NCCNC(=O)C)C True
140.0404 8 [C6H13NO3-7H]- 140.035312 0.005(36.33) OC1C(O)C(N)COC1C True
140.9745 11 [C5H10N2O3-5H]- 141.030561 0.056(397.67) O=C(O)C(N)CC(=O)NC True
152.9195 118 [C5H10N2O4-9H]- 152.99418 0.075(488.36) O=CNC(O)C(NC=O)CO True
167 1 [C7H14N2O3-7H]- 167.046222 0.046(276.78) O=C(NC1C(OCCC1O)N)C True
167.9386 6 [C7H13NO4-7H]- 168.030231 0.092(545.62) O=C(NC1OCC(O)C(O)C1)C True
170.0088 9 [C7H13NO4-5H]- 170.045881 0.037(218.11) O=C(NC1COCC(O)C1O)C True
178 18 [C6H13NO5-H]- 178.0721 0.072(405.05) O=CNCOC(CO)C(O)CO True
195.9392 848 [C7H13N3O4-7H]- 196.03638 0.097(495.97) O=CNCCNC(=O)CC(N)C(=O)O True
200.1158 2 [C8H15NO5-5H]- 200.05644 0.059(296.63) O=C(NC1OC(CO)C(O)C(O)C1)C True
238 2 [C10H19N3O4-7H]- 238.083331 0.083(350.13) O=C(NC1C(OCCC1O)NC(=O)CCN)C True
247.2 1 [C10H20N2O5-H]- 247.129946 0.07(283.39) O=C(NCC(NC(=O)C)C(O)C(O)CCO)C True
298.984 15 [C11H19N3O7-6H]- 299.075913 0.092(307.42) O=CNC1C(O)C(O)C(OC1NC(=O)CC(N)C=O)CO False
334.0481 3 [C12H21N3O8-H]- 334.125597 0.078(231.99) O=C(O)C(N)CC(=O)NC1OC(CO)C(O)C(O)C1NC(=O)C True
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
100.1 883 8
100.9074 386 3
107 152 1
107.99 124 1
108.7868 1200 11
109.7823 1697 15
110.904 9945 88
111.8962 869 8
112.8987 112360 999
113.8351 1614 14
118.9097 11572 103
122.92 138 1
123.3 152 1
123.6 207 2
123.8188 248 2
124.0824 386 3
124.8797 1172 10
125.9824 524 5
126.975 855 8
127.8883 731 6
130.94 1062 9
134.9659 552 5
135.8978 731 6
136.9112 20524 182
137.9818 152 1
138.9 124 1
139.1 234 2
140.0404 855 8
140.9745 1241 11
141.9371 510 5
142.3 221 2
150.6237 731 6
150.8883 828 7
151.1912 855 8
151.5 331 3
151.8102 414 4
152.9195 13310 118
153.8639 12621 112
154.913 3421 30
167 124 1
167.9386 731 6
168.592 290 3
168.8 193 2
169.0409 179 2
170.0088 1062 9
172.25 124 1
178 2000 18
178.896 73724 655
179.825 248 2
180.2 276 2
180.8 303 3
181.6167 138 1
194.245 152 1
195.9392 95366 848
196.9648 4221 38
199.7 234 2
200.1158 276 2
201.9098 4193 37
213.3364 193 2
213.9344 16359 145
220.912 179 2
225.9 179 2
237.6 179 2
237.8 290 3
238 248 2
241.8 193 2
246.8333 166 1
247.2 152 1
288.4 138 1
288.8 262 2
297.5786 248 2
298.984 1738 15
315.9711 1821 16
334.0481 359 3
//
