ACCESSION: MSBNK-MSSJ-MSJ02404
RECORD_TITLE: Glc4; ESI-QQ; MS2; Negative; [M-H]-; CID; CE: 30 eV
DATE: 2023.01.30
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$NAME: Glc4
CH$NAME: Isomaltosylmaltose
CH$NAME: Glc(a1-6)Glc(a1-4)Glc(a1-4)Glc
CH$COMPOUND_CLASS: Non-natural product.
CH$FORMULA: C24H42O21
CH$EXACT_MASS: 666.221865
CH$SMILES: O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
CH$IUPAC: InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-10(29)12(31)17(36)23(43-8)45-20-7(3-27)42-24(18(37)14(20)33)44-19-6(2-26)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21?,22+,23-,24-/m1/s1
CH$LINK: CHEBI
151372
CH$LINK: CHEMSPIDER
22901073
CH$LINK: INCHIKEY
FPBCRLIOSBQLHS-QVTSYAGHSA-N
CH$LINK: PUBCHEM
CID:53810987
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 665.214588
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004l-0937130000-973490e89a511042a594
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
107.075 10 [C3H8O4-H]- 107.034983 0.04(373.73) OCC(O)C(O)O True
112.9296 19 [C5H12O3-7H]- 113.024417 0.095(839.61) OCCC(O)C(O)C True
118.9489 59 [C4H10O4-3H]- 119.034981 0.086(723.68) OCCOC(O)CO True
125.0882 7 [C6H12O3-7H]- 125.024417 0.064(509.9) OCC1OCCCC1O True
130.9133 11 [C4H10O5-7H]- 130.998599 0.085(651.57) OCC(O)C(O)C(O)O True
142.9612 63 [C6H12O4-5H]- 143.034986 0.074(516.13) OCC1OCCC(O)C1O True
160.1 6 [C6H12O5-4H]- 160.03773 0.062(388.95) OCC1OCC(O)C(O)C1O False
262.9475 19 [C9H18O9-7H]- 263.040866 0.093(355.08) OCC(O)C(O)OCC1OC(O)C(O)C(O)C1O True
269 6 [C9H18O9-H]- 269.087816 0.088(326.45) OCC(O)C(O)OC1C(O)C(O)C(O)OC1CO True
305.1 11 [C12H22O9-5H]- 305.087797 0.012(40) OCC1OC(OCC2OCC(O)C(O)C2O)CC(O)C1O True
382.997 366 [C13H26O13-7H]- 383.083133 0.086(224.89) OCC(O)C(O)OCC(O)C(O)C(O)OC1C(O)C(O)C(O)OC1CO True
425.0371 152 [C16H30O13-5H]- 425.130064 0.093(218.72) OCCC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)CO True
455.1667 3 [C17H30O14-3H]- 455.140648 0.026(57.24) OCC1OCC(O)C(O)C1OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O True
485.1 2 [C18H32O15-3H]- 485.151207 0.051(105.56) OCC1OC(O)C(O)C(O)C1OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O True
503.0639 102 [C18H32O16-H]- 503.16176 0.098(194.53) OCC1OC(OC2C(O)C(O)C(OC2CO)OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C1O True
545.1195 521 [C20H36O17-3H]- 545.172325 0.053(96.91) OCCOC1OC(CO)C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O True
587.0806 52 [C21H38O19-7H]- 587.146518 0.066(112.28) OCC(O)C(O)C(O)OCC1OC(OC2COC(OC3C(O)C(O)C(O)OC3CO)C(O)C2O)C(O)C(O)C1O True
605.275 2 [C22H38O19-H]- 605.193468 0.082(134.7) OCC1OC(O)C(O)C(O)C1OC2OCC(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)C(O)C2O True
665.1628 53 [C24H42O21-H]- 665.214586 0.052(77.86) OCC1OC(OCC2OC(OC3C(O)C(O)C(OC3CO)OC4C(O)C(O)C(O)OC4CO)C(O)C(O)C2O)C(O)C(O)C1O True
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
100.8829 5852.84 141
107.075 401.34 10
112.5342 836.12 20
112.9296 802.68 19
114.76 468.23 11
115.3 434.78 10
118.9489 2441.47 59
124.6 367.89 9
125.0882 301 7
130.9133 468.23 11
132.5 167.22 4
133.2133 167.22 4
142.9612 2608.7 63
148.941 702.34 17
149.2 668.9 16
160.1 234.11 6
160.8982 16221 391
172.9 66.89 2
178.8919 41438 999
184.7 535.12 13
220.9233 10903 263
250.9585 8060.2 194
262.9475 769.23 19
268.8 133.78 3
269 267.56 6
280.9471 8193.98 198
304.7429 535.12 13
305.1 468.23 11
306.9 133.78 3
307.3 100.33 2
310.7815 1304.35 31
322.9309 4080.27 98
340.9977 36421 878
382.345 367.89 9
382.997 15184 366
409.3 100.33 2
422.6 66.89 2
422.9 66.89 2
425.0371 6321.07 152
442.8 836.12 20
443 936.45 23
443.4 702.34 17
454.6 133.78 3
455.1667 133.78 3
485.1 100.33 2
503.0639 4214.05 102
545.1195 21605 521
587.0806 2140.47 52
587.5 1103.68 27
587.7 367.89 9
604.7 234.11 6
605.275 100.33 2
646.8 167.22 4
665.1628 2207.36 53
666.1 100.33 2
//
