ACCESSION: MSBNK-MSSJ-MSJ02395
RECORD_TITLE: Acarbose; ESI-QQ; MS2; NEGATIVE; [M-H]-; CID; CE: 25 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$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: splash10-03k9-0369340000-2870792b2b051985c7b4
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
72.9493 11 [C2H6O3-5H]- 72.993116 0.044(600.64) OCC(O)O True
96.9379 19 [C5H10O2-5H]- 97.0295 0.092(944.94) OCC=CCCO True
100 1 [C4H11NO2-5H]- 100.040403 0.04(404.03) OCC(N)C(O)C True
113.025 1 [C5H10O3-5H]- 113.024419 0.001(5.14) OCC(=C)C(O)CO True
115.0056 5 [C5H10O3-3H]- 115.040069 0.034(299.72) OCC(=C)C(O)CO True
125 1 [C6H10O3-5H]- 125.024412 0.024(195.29) OC1C=CCC(O)C1O True
134.1 1 [C5H13NO3-H]- 134.082262 0.018(132.27) OCC(O)C(N)C(O)C True
138.1 2 [C7H15NO2-7H]- 138.056049 0.044(318.26) OCC=CCNCC(O)C True
139 1 [C7H12O3-5H]- 139.040067 0.04(288.25) OCC1=CCCC(O)C1O True
140.9227 9 [C6H12O4-7H]- 141.019336 0.097(685.74) OC1CCOC(OC)C1O True
150.06 7 [C8H17NO2-9H]- 150.056054 0.004(26.3) OCC=CC(NCCC)CO True
154.04 2 [C7H13NO3-5H]- 154.050962 0.011(71.16) OCC1=CC(N)CC(O)C1O True
162.1318 2 [C6H13NO4-H]- 162.077181 0.055(336.88) OC1OC(C)C(N)C(O)C1O True
164.1571 1 [C6H15NO4-H]- 164.092836 0.064(391.48) OCCNCC(O)C(O)CO True
167.9571 3 [C7H15NO4-9H]- 168.030236 0.073(435.45) OCCNC1COCC(O)C1O True
174.1 1 [C7H13NO4-H]- 174.077181 0.023(131.07) OCC1=CC(N)C(O)C(O)C1O True
178 3 [C9H17NO3-9H]- 178.050973 0.051(286.36) OCC1=CC(NCC)CC(O)C1O True
180.1235 5 [C9H17NO3-7H]- 180.066623 0.057(315.77) OC1C=CC(NCCC)C(O)C1O True
192 1 [C7H15NO5-H]- 192.08774 0.088(456.98) OCCOC1OCC(N)C(O)C1O True
192.2 3 [C8H19NO4-H]- 192.124132 0.076(394.73) OCC(O)C(O)CNC(CO)CC True
194.1 1 [C10H19NO3-7H]- 194.082263 0.018(91.38) OCC1=CC(NCCC)CC(O)C1O True
194.9697 13 [C6H14O7-3H]- 195.051033 0.081(417.16) OCC(O)OCC(O)C(O)C(O)O True
197.9431 10 [C8H17NO5-9H]- 198.040795 0.098(493.55) OCCCOC1OCC(N)C(O)C1O True
201.15 3 [C9H18O5-5H]- 201.076856 0.073(363.63) OCCCOC1OC(C)CC(O)C1O True
204.04 4 [C8H17NO5-3H]- 204.087745 0.048(234) OCCOC1OC(C)C(N)C(O)C1O True
206.1154 4 [C8H17NO5-H]- 206.103396 0.012(58.24) OCCOC1OC(C)C(N)C(O)C1O True
210.1 1 [C10H19NO4-7H]- 210.077182 0.023(108.61) OCC(NC1C=CC(O)C(O)C1O)CC True
213 1 [C9H18O6-9H]- 213.04046 0.04(189.95) OCCC(OC1OCCC(O)C1O)CO True
221 1 [C8H16O7-3H]- 221.066673 0.067(301.69) OCCOC1C(O)C(O)C(O)OC1CO True
222.1043 17 [C8H17NO6-H]- 222.098314 0.006(26.95) OCC(O)COC1OCC(N)C(O)C1O True
228 1 [C10H19NO5-5H]- 228.087751 0.088(384.87) OCC1=CC(NCC(O)C)C(O)C(O)C1O True
230.1227 2 [C10H19NO5-3H]- 230.103401 0.019(83.86) OCC1=CC(NCC(O)C)C(O)C(O)C1O True
230.9924 14 [C9H18O7-7H]- 231.051028 0.059(253.81) OCC1OC(O)C(O)C(O)C1OCOCC True
236.0692 1 [C9H19NO6-H]- 236.11397 0.045(189.65) OCC(O)COC1OC(C)C(N)C(O)C1O True
242.0069 183 [C10H19NO6-7H]- 242.06702 0.06(248.42) OCC1=CC(NC(CO)CO)C(O)C(O)C1O True
245.9657 132 [C9H19NO7-7H]- 246.061923 0.096(391.21) OCC(O)C(OC1OCC(N)C(O)C1O)CO True
248.1 2 [C10H19NO6-H]- 248.11397 0.014(56.31) OCC1=CC(NCC(O)CO)C(O)C(O)C1O True
257.9758 167 [C10H21NO7-9H]- 258.061929 0.086(333.86) OCCC(OC1OCC(N)C(O)C1O)C(O)CO True
260.0029 480 [C10H21NO7-7H]- 260.077579 0.075(287.22) OCC(O)C(OC1OC(C)C(N)C(O)C1O)CO True
266.1 9 [C10H21NO7-H]- 266.124529 0.025(92.18) OCC(O)C(OC1OC(C)C(N)C(O)C1O)CO True
271.9857 3 [C11H19NO7-5H]- 272.077573 0.092(337.79) OC1OCC(NC2C=CC(O)C(O)C2O)C(O)C1O True
320.0246 922 [C12H23NO9-5H]- 320.098722 0.074(231.61) OCC1OC(O)C(O)C(O)C1OC2OC(C)C(N)C(O)C2O True
344.0368 15 [C14H25NO9-7H]- 344.098697 0.062(179.91) OCC1=CC(NC2COC(OCCO)C(O)C2O)C(O)C(O)C1O True
362.0695 999 [C15H27NO9-3H]- 362.145653 0.076(210.33) OCC1=CC(NC2C(O)C(O)C(OCCO)OC2C)C(O)C(O)C1O True
402.1818 2 [C17H31NO10-7H]- 402.140567 0.041(102.52) OCC1=CC(NCC(OCOC2C(O)C(O)COC2CO)C)C(O)C(O)C1O True
404.0839 356 [C17H31NO10-5H]- 404.156217 0.072(178.97) OCC1=CC(NC2C(O)C(O)C(OC(CO)CCO)OC2C)C(O)C(O)C1O True
422.1017 300 [C17H31NO11-3H]- 422.166801 0.065(154.23) OCC1=CC(NC2C(O)C(O)C(OC2C)OC(CO)C(O)CO)C(O)C(O)C1O True
462.2 1 [C19H33NO12-5H]- 462.16171 0.038(82.84) OCC1=CC(NC2C(O)C(O)C(OC2C)OC3CC(O)C(O)OC3CO)C(O)C(O)C1O True
470.2 2 [C18H33NO13-H]- 470.187914 0.012(25.7) OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)CC1OC3OC(C)C(N)C(O)C3O True
482.0879 145 [C18H33NO14-5H]- 482.151548 0.064(132.03) OCC1OC(O)C(O)C(O)C1OC2OC(CO)C(OC3OCC(NC)C(O)C3O)C(O)C2O True
488.2 1 [C18H35NO14-H]- 488.198473 0.002(3.13) OCCNCC(O)C(O)COC1C(O)C(O)C(OC1CO)OC2C(O)C(O)C(O)OC2CO True
506.0728 17 [C20H35NO14-7H]- 506.151523 0.079(155.56) OCC1=CC(NC2COC(OC3C(O)C(O)C(OCCO)OC3CO)C(O)C2O)C(O)C(O)C1O True
524.1228 712 [C21H37NO14-3H]- 524.198509 0.076(144.45) OCC1=CC(NC2C(O)C(O)C(OC2C)OC3C(O)C(O)C(OCCO)OC3CO)C(O)C(O)C1O True
548.1 1 [C22H39NO15-9H]- 548.162118 0.062(113.33) OCC1=CC(NCCOCOC2CC(O)C(OC2CO)OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C1O True
566.1458 390 [C23H41NO15-5H]- 566.209043 0.063(111.71) OCC1=CC(NC2C(O)C(O)C(OC2C)OC3C(O)C(O)C(OC(CO)CCO)OC3CO)C(O)C(O)C1O True
584.2 16 [C23H39NO16-H]- 584.219591 0.02(33.54) OCC1=CC(NC2C(O)C(O)C(OC2C)OC3COC(OC4COC(O)C(O)C4O)C(O)C3O)C(O)C(O)C1O True
644.1896 22 [C25H43NO18-H]- 644.24077 0.051(79.43) 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: 132
PK$PEAK: m/z int. rel.int.
70.9111 4.615 2
72.9493 22.923 11
80.7611 2.154 1
81.1000 1.231 1
82.7000 2.308 1
83.1800 6.615 3
86.8705 15.846 8
96.9379 39.231 19
100.0000 1.231 1
100.8823 172.77 84
112.6833 2.308 1
113.0250 2.615 1
115.0056 9.385 5
115.3000 2.154 1
119.7000 1.692 1
122.9364 4.462 2
124.5611 4.308 2
125.0000 1.846 1
132.5000 5.231 3
132.6739 5.231 3
134.1000 1.846 1
137.8750 3.846 2
138.1000 3.846 2
138.7000 3.077 2
139.0000 1.231 1
139.2437 1.385 1
140.9227 18.769 9
142.8674 72.000 35
150.0600 14.462 7
151.7875 1.692 1
152.0000 1.077 1
154.0400 3.692 2
156.3000 1.538 1
159.5625 1.077 1
160.8904 1309.1 639
161.7417 1.077 1
162.1318 4.154 2
164.1571 2.769 1
165.1000 1.385 1
165.6000 1.538 1
167.9571 5.538 3
170.8385 17.846 9
173.7744 11.077 5
174.1000 1.846 1
174.3000 2.923 1
175.6500 1.385 1
175.9125 2.462 1
177.7000 13.231 6
178.0000 6.000 3
178.2833 1.538 1
179.5000 4.154 2
180.1235 9.231 5
181.7944 17.692 9
182.7000 2.000 1
185.9000 1.077 1
186.4000 1.846 1
191.7000 1.385 1
192.0000 2.615 1
192.2000 5.538 3
193.8158 4.462 2
194.1000 2.154 1
194.9697 27.538 13
195.9385 2.923 1
197.9431 21.385 10
198.4000 1.538 1
200.8000 4.000 2
201.1500 6.615 3
203.6000 2.000 1
204.0400 9.077 4
205.7000 1.385 1
206.1154 7.692 4
209.7000 2.154 1
210.1000 1.692 1
211.7000 1.231 1
211.9000 1.077 1
212.5000 1.231 1
213.0000 2.462 1
215.9424 366.62 179
221.0000 2.000 1
221.2182 3.538 2
222.1043 34.308 17
223.9259 17.231 8
227.6778 1.077 1
228.0000 1.692 1
229.6000 1.077 1
229.8000 1.846 1
230.1227 4.615 2
230.9924 28.308 14
235.5000 1.077 1
236.0692 2.615 1
239.9048 24.462 12
242.0069 374.00 183
245.9657 270.92 132
247.6840 4.154 2
248.1000 3.385 2
257.9758 341.85 167
260.0029 983.08 480
265.7276 17.846 9
266.1000 17.846 9
266.3000 4.000 2
271.9857 5.846 3
272.3000 1.231 1
275.9539 733.23 358
283.9571 19.538 10
284.3000 3.538 2
289.9161 24.923 12
290.4000 2.308 1
295.7000 1.077 1
301.9525 367.54 179
320.0246 1888.0 922
325.8300 3.077 2
344.0368 31.385 15
362.0695 2046.2 999
392.0000 1.077 1
401.8000 7.231 4
402.1818 3.846 2
404.0839 728.46 356
422.1017 615.23 300
462.2000 1.231 1
469.8000 5.538 3
470.2000 3.846 2
482.0879 297.85 145
487.7000 1.077 1
488.2000 1.385 1
506.0728 34.615 17
524.1228 1458.6 712
548.1000 2.308 1
548.4000 1.538 1
566.1458 798.15 390
584.2000 32.154 16
643.6000 1.692 1
644.1896 46.000 22
//
