ACCESSION: MSBNK-MSSJ-MSJ02394
RECORD_TITLE: Acarbose; ESI-QQ; MS2; NEGATIVE; [M-H]-; CID; CE: 15 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 644.24074
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-00ec-0216966000-bb14e2edf2f05fc045e7
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
142.921 8 [C5H12O5-9H]- 142.998605 0.078(542.99) OCCOC(O)C(O)CO True
215.976 13 [C8H17NO6-7H]- 216.051364 0.075(348.95) OCC(O)COC1OCC(N)C(O)C1O True
320.012 678 [C12H23NO9-5H]- 320.098722 0.087(271) OCC1OC(O)C(O)C(O)C1OC2OC(C)C(N)C(O)C2O True
362.022 173 [C14H27NO10-7H]- 362.109287 0.087(241.11) OCCOC1OC(CO)C(OC2OC(C)C(N)C(O)C2O)C(O)C1O True
404.106 67 [C17H31NO10-5H]- 404.156217 0.05(124.27) OCC1=CC(NC2C(O)C(O)C(OC(CO)CCO)OC2C)C(O)C(O)C1O True
422.127 317 [C17H31NO11-3H]- 422.166801 0.04(94.29) OCC1=CC(NC2C(O)C(O)C(OC2C)OC(CO)C(O)CO)C(O)C(O)C1O True
464.238 1 [C19H33NO12-3H]- 464.17736 0.061(130.62) OCC1=CC(NC2C(O)C(O)C(OC2C)OC3C(O)C(O)COC3CO)C(O)C(O)C1O True
482.115 907 [C19H33NO13-H]- 482.187914 0.073(151.24) OCC1=CC(NC2C(O)C(O)C(OC2C)OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C1O True
524.132 237 [C21H37NO14-3H]- 524.198509 0.067(126.89) OCC1=CC(NC2C(O)C(O)C(OC2C)OC3C(O)C(O)C(OCCO)OC3CO)C(O)C(O)C1O True
566.13 366 [C23H41NO15-5H]- 566.209043 0.079(139.62) OCC1=CC(NC2C(O)C(O)C(OC2C)OC3C(O)C(O)C(OC(CO)CCO)OC3CO)C(O)C(O)C1O True
584.152 305 [C23H39NO16-H]- 584.219591 0.068(115.71) OCC1=CC(NC2C(O)C(O)C(OC2C)OC3COC(OC4COC(O)C(O)C4O)C(O)C3O)C(O)C(O)C1O True
644.195 999 [C25H43NO18-H]- 644.24077 0.046(71.05) OCC1=CC(NC2C(O)C(O)C(OC2C)OC3C(O)C(O)C(OC3CO)OC4C(O)C(O)C(O)OC4CO)C(O)C(O)C1O True
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
97.200 0.1692 1
100.704 3.5692 10
112.600 0.2154 1
132.882 0.2308 1
142.921 2.9846 8
160.894 111.75 304
194.750 0.1846 1
215.976 4.8462 13
221.813 0.2000 1
241.904 5.1692 14
245.904 4.4923 12
257.892 8.5385 23
259.970 35.462 97
265.620 0.2462 1
271.800 0.2000 1
275.950 28.431 77
283.820 0.2308 1
289.761 1.2462 3
301.883 13.831 38
320.012 249.03 678
362.022 63.385 173
404.106 24.769 67
422.127 116.46 317
463.859 0.3846 1
464.238 0.3077 1
482.115 333.06 907
524.132 86.908 237
554.017 0.3692 1
566.130 134.43 366
584.152 112.03 305
626.331 1.1077 3
644.195 366.86 999
//
