ACCESSION: MSBNK-MSSJ-MSJ02391
RECORD_TITLE: Acarbose; ESI-QQ; MS2; POSITIVE; [M+H]+; CID; CE: 35 eV
DATE: 2022.12.21
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$NAME: Acarbose
CH$COMPOUND_CLASS: Non-natural product.
CH$FORMULA: C25H43NO18
CH$EXACT_MASS: 645.248015
CH$SMILES: C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO
CH$IUPAC: InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
CH$LINK: CHEBI
2376
CH$LINK: CHEMSPIDER
392239
CH$LINK: INCHIKEY
XUFXOAAUWZOOIT-SXARVLRPSA-N
CH$LINK: PUBCHEM
CID:444254
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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 646.25529
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-0109000000-3e9f6317500e68f3bd5e
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
100.1605 1 [C5H11NO-H]+ 100.075687 0.085(846.77) OCC=CCNC True
109.9842 2 [C5H13NO2-9H]+ 110.023653 0.039(358.72) OCC(O)CNCC True
111.0042 3 [C5H12O3-9H]+ 111.00767 0.003(31.26) OCCCOCOC True
123.0443 2 [C4H10O4+H]+ 123.065184 0.021(169.72) OCCOC(O)CO True
128.0921 11 [C5H11NO3-5H]+ 128.034225 0.058(451.83) OC1COCC(N)C1O True
141.035 2 [C7H12O3-3H]+ 141.05462 0.02(139.12) OCC1=CCCC(O)C1O True
146.1266 189 [C6H11NO3+H]+ 146.081175 0.045(310.86) OC1C=CC(N)C(O)C1O True
162.1958 1 [C7H15NO3+H]+ 162.112471 0.083(513.76) OC1COC(C)C(NC)C1O True
166.9683 1 [C5H12O6-H]+ 167.055011 0.087(519.33) OCOCC(O)C(O)C(O)O True
176.1585 1 [C7H13NO4+H]+ 176.091734 0.067(379.01) OCC1=CC(N)C(O)C(O)C1O True
208.1345 1 [C8H17NO5+H]+ 208.117948 0.017(79.52) OCCOC1OC(C)C(N)C(O)C1O True
214.064 1 [C10H19NO4-3H]+ 214.107385 0.043(202.67) OCC1=CC(NCCC)C(O)C(O)C1O True
220.0337 1 [C9H17NO5+H]+ 220.117948 0.084(382.89) OCC1=CC(NCCO)C(O)C(O)C1O True
222.1718 2 [C9H19NO5+H]+ 222.133604 0.038(171.92) OCCCOC1OC(C)C(N)C(O)C1O True
226.1521 1 [C11H21NO4-5H]+ 226.10739 0.045(197.7) OCC1=CC(NC(C)CC)C(O)C(O)C1O True
232.1122 2 [C10H19NO5-H]+ 232.117954 0.006(24.79) OCC1=CC(NCC(O)C)C(O)C(O)C1O True
238.0853 1 [C9H19NO6+H]+ 238.128523 0.043(181.54) OCC(O)COC1OC(C)C(N)C(O)C1O True
240.1709 2 [C9H21NO6+H]+ 240.144163 0.027(111.32) OCC(O)C(O)CNC(C(O)C)C(O)CO True
242.152 1 [C11H21NO5-5H]+ 242.102294 0.05(205.27) OCC1=CC(NCC(OC)C)C(O)C(O)C1O True
250.1207 3 [C10H19NO6+H]+ 250.128523 0.008(31.28) OCC1=CC(NCC(O)CO)C(O)C(O)C1O True
268.122 11 [C10H21NO7+H]+ 268.139082 0.017(63.71) OCC(O)C(OC1OC(C)C(N)C(O)C1O)CO True
286.1335 44 [C13H23NO6-3H]+ 286.128503 0.005(17.46) OCC1=CC(NC2C(O)CCOC2C)C(O)C(O)C1O True
304.1076 999 [C13H23NO7-H]+ 304.139087 0.031(103.54) OCC1=CC(NC2C(O)C(O)COC2C)C(O)C(O)C1O True
308.1256 5 [C12H23NO8-H]+ 308.133991 0.008(27.23) OCC1OCC(O)C(O)C1OC2OC(C)C(N)C(O)C2O True
466.1612 17 [C19H33NO12-H]+ 466.191913 0.031(65.89) OCC1=CC(NC2C(O)C(O)C(OC2C)OC3C(O)C(O)COC3CO)C(O)C(O)C1O True
488.2069 2 [C18H33NO14+H]+ 488.197401 0.01(19.46) OCC1OC(O)C(O)C(O)C1OC2OC(CO)C(OC3OC(C)C(N)C(O)C3O)C(O)C2O True
628.2299 2 [C25H43NO17-H]+ 628.244739 0.015(23.62) OCC1=CC(NC2C(O)C(O)C(OC2C)OC3CC(O)C(OC3CO)OC4C(O)C(O)C(O)OC4CO)C(O)C(O)C1O True
646.2471 57 [C25H43NO18+H]+ 646.255323 0.008(12.72) OCC1=CC(NC2C(O)C(O)C(OC2C)OC3C(O)C(O)C(OC3CO)OC4C(O)C(O)C(O)OC4CO)C(O)C(O)C1O True
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
100.1605 0.32667 1
109.9842 1.0167 2
111.0042 1.4667 3
123.0443 1.2500 2
128.0921 5.5017 11
141.0350 0.97167 2
146.1266 95.152 189
148.2730 0.35833 1
162.1958 0.50167 1
166.9683 0.29667 1
176.1585 0.47333 1
202.2740 0.32333 1
208.1345 0.44167 1
214.0640 0.34333 1
220.0337 0.45333 1
222.1718 0.87167 2
226.1521 0.3800 1
232.1122 0.76667 2
238.0853 0.4800 1
240.1709 0.7850 2
242.1520 0.33833 1
250.1207 1.3800 3
268.1220 5.6050 11
286.1335 22.265 44
304.1076 503.75 999
308.1256 2.3683 5
438.7878 0.5200 1
466.1612 8.7067 17
478.8640 0.46333 1
488.2069 0.80667 2
497.8173 2.6833 5
532.8000 1.6750 3
591.8751 3.4700 7
592.6307 0.42333 1
628.2299 1.1067 2
646.2471 28.57 57
//
