ACCESSION: MSBNK-MSSJ-MSJ02392
RECORD_TITLE: Acarbose; ESI-QQ; MS2; NEGATIVE; [M-H]-; CID; CE: 5 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$MASS_SPECTROMETRY: COLLISION_ENERGY 5 eV
AC$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: splash10-0006-0000009000-a2b36a9883bbeae04a11
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
161.1 1 [C6H12O5-3H]- 161.045555 0.054(337.96) OCC1OC(O)C(O)C(O)C1 True
242.0875 1 [C11H21NO5-5H]- 242.103391 0.016(65.64) OCC1=CC(NC(CO)CC)C(O)C(O)C1O True
260.0842 2 [C11H21NO6-3H]- 260.113975 0.03(114.48) OCC1=CC(NC(CO)C(O)C)C(O)C(O)C1O True
276.2 1 [C12H23NO6-H]- 276.14525 0.055(198.22) OCC1=CC(NC(CC)C(O)CO)C(O)C(O)C1O True
320.0739 16 [C13H23NO8-H]- 320.135088 0.061(191.17) OCC1=CC(NC2C(O)C(O)C(O)OC2C)C(O)C(O)C1O True
362.0594 5 [C14H27NO10-7H]- 362.109287 0.05(137.79) OCCOC1OC(CO)C(OC2OC(C)C(N)C(O)C2O)C(O)C1O True
404.0527 2 [C16H29NO11-7H]- 404.119846 0.067(166.18) OCC1=CC(NC2COC(OC(CO)C(O)CO)C(O)C2O)C(O)C(O)C1O True
422.1032 8 [C17H31NO11-3H]- 422.166801 0.064(150.68) OCC1=CC(NC2C(O)C(O)C(OC2C)OC(CO)C(O)CO)C(O)C(O)C1O True
482.1289 43 [C19H33NO13-H]- 482.187914 0.059(122.4) OCC1=CC(NC2C(O)C(O)C(OC2C)OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C1O True
524.0457 8 [C19H37NO16-11H]- 524.125716 0.08(152.69) OCC(O)C(O)CNC1COC(OCC(O)C(O)C(O)OC2C(O)C(O)C(O)OC2CO)C(O)C1O True
566.1885 12 [C23H41NO15-5H]- 566.209043 0.021(36.28) OCC1=CC(NC2C(O)C(O)C(OC2C)OC3C(O)C(O)C(OC(CO)CCO)OC3CO)C(O)C(O)C1O True
584.1065 22 [C22H39NO17-5H]- 584.183225 0.077(131.35) OCC1=CC(NC2COC(OCC(O)C(O)C(O)OC3C(O)C(O)C(O)OC3CO)C(O)C2O)C(O)C(O)C1O True
644.1819 999 [C25H43NO18-H]- 644.24077 0.059(91.39) OCC1=CC(NC2C(O)C(O)C(OC2C)OC3C(O)C(O)C(OC3CO)OC4C(O)C(O)C(O)OC4CO)C(O)C(O)C1O True
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
160.7952 5.4545 5
161.1000 1.1455 1
242.0875 0.7636 1
259.7000 0.5455 1
260.0842 2.2182 2
275.8333 1.5818 1
276.2000 0.6909 1
301.8545 0.4182 1
320.0739 18.964 16
362.0594 5.6727 5
404.0527 2.4364 2
422.1032 9.1091 8
482.1289 50.891 43
524.0457 9.3636 8
566.1885 13.636 12
584.1065 25.709 22
644.1819 1183.3 999
//
