ACCESSION: MSBNK-MSSJ-MSJ02412
RECORD_TITLE: GlcNAcAsn; ESI-QQ; MS2; Negative; [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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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: splash10-03dj-0923000000-11a14a74d0bf04f33273
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
100.1 4 [C4H7NO2-H]- 100.0404 0.06(595.41) O=CCC(N)C=O True
100.9718 11 [C4H6O3-H]- 101.024416 0.053(521.1) O=CCCC(=O)O True
108.9 1 [C4H9NO3-10H]- 108.980541 0.081(739.59) O=CNC(CO)CO False
110.1 1 [C5H11NO2-7H]- 110.024753 0.075(683.44) O=C(NC(C)CO)C True
110.9125 11 [C5H10O3-7H]- 111.008769 0.096(867.97) OC1COCCC1O True
114.1174 2 [C4H7NO3-3H]- 114.019668 0.098(856.41) O=CCC(N)C(=O)O True
124.9 1 [C4H10N2O3-9H]- 124.999261 0.099(794.72) O=CNC(CO)C(O)N True
127.9722 1 [C5H11NO3-5H]- 128.035322 0.063(493.25) O=C(NCC(O)CO)C True
136.9166 24 [C5H10N2O3-9H]- 136.999261 0.083(603.73) O=CNCC(O)NC(=O)C True
141.0105 2 [C5H10N2O3-5H]- 141.030561 0.02(142.27) O=C(O)C(N)CC(=O)NC True
152.9317 10 [C6H12N2O3-7H]- 153.030566 0.099(646.47) O=C(NCC(O)NC(=O)C)C True
153.9304 12 [C6H11NO4-7H]- 154.014575 0.084(546.84) O=CNC1COCC(O)C1O True
154.9104 13 [C5H12N2O4-9H]- 155.009835 0.099(641.89) O=CNC(C(O)N)C(O)CO True
169.9575 7 [C7H13NO4-5H]- 170.045881 0.088(520.02) O=C(NC1COCC(O)C1O)C True
177.9417 3 [C7H13N3O3-9H]- 178.025811 0.084(472.69) O=CNCCNC(=O)CC(N)C=O True
193.9636 1 [C7H13N3O4-9H]- 194.02073 0.057(294.54) O=CNCC(O)NC(=O)CC(N)C=O True
195.9287 916 [C8H15NO5-9H]- 196.02514 0.096(492.22) O=C(O)CCC(=O)NC(OCCO)C True
213.9453 489 [C8H15NO6-7H]- 214.035709 0.09(422.58) O=C(O)CCC(=O)NCOC(CO)CO True
225.9336 3 [C8H16N2O6-10H]- 226.023128 0.09(396.26) O=C(O)CCC(=O)NC(O)C(N)C(O)CO False
241.95 1 [C8H15N3O6-7H]- 242.041858 0.092(379.66) O=CNC(CO)C(O)NC(=O)CC(N)C(=O)O True
246 2 [C9H17NO7-5H]- 246.061933 0.062(251.76) O=C(O)CCC(=O)NCOC(CO)C(O)CO True
246.9764 5 [C9H17NO7-4H]- 247.069758 0.093(378) O=C(O)CCC(=O)NCOC(CO)C(O)CO False
255.9417 6 [C9H16N2O7-8H]- 256.033712 0.092(359.51) O=CNC(C(O)NC(=O)CCC(=O)O)C(O)CO False
289.0171 1 [C11H18N2O7-H]- 289.104113 0.087(301.06) O=C(O)CCC(=O)NC1OCC(O)C(O)C1NC(=O)C True
290.2 1 [C11H21N3O6-H]- 290.135759 0.064(221.37) O=C(NC1C(OC(CO)C(O)C1O)NC(=O)CCN)C True
316.0062 672 [C12H20N2O8-4H]- 316.091227 0.085(269.07) O=C(O)CCC(=O)NC1OC(CO)C(O)C(O)C1NC(=O)C False
317.1744 2 [C12H20N2O8-3H]- 317.099052 0.075(237.56) O=C(O)CCC(=O)NC1OC(CO)C(O)C(O)C1NC(=O)C True
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
100.1 701 4
100.9718 2045 11
108.6 194 1
108.9 254 1
109.2 254 1
109.7352 522 3
110.1 194 1
110.9125 2209 11
111.666 373 2
112.8899 193190 999
113.8182 299 2
114.1174 388 2
118.8849 9582 50
124.5643 269 1
124.9 224 1
126.9091 239 1
127.9722 239 1
130.8983 642 3
135.6571 239 1
136.9166 4716 24
139.8054 836 4
141.0105 403 2
141.9031 806 4
142.3 328 2
152.2125 313 2
152.9317 2015 10
153.9304 2373 12
154.9104 2507 13
167.9 343 2
169.9575 1358 7
177.65 403 2
177.9417 522 3
178.2375 672 3
178.9076 27612 143
181.7474 388 2
182.2 284 1
193.9636 269 1
195.9287 177090 916
196.9007 2179 11
199.8814 687 4
201.9342 18045 93
213.9453 94507 489
225.9336 522 3
237.9068 1134 6
239 373 2
241.95 224 1
245.6 254 1
246 358 2
246.9764 955 5
255.9417 1149 6
288.5393 269 1
288.7 269 1
289.0171 284 1
289.8 313 2
290.2 194 1
297.7 284 1
297.8769 299 2
298.9731 20224 105
316.0062 130000 672
317.1744 478 2
334.0219 58821 304
//
