ACCESSION: MSBNK-MSSJ-MSJ02405
RECORD_TITLE: Glc4; ESI-QQ; MS2; Negative; [M-H]-; CID; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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: splash10-00c0-0934010000-6c90ab00e128a2efbe3b
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
100.9062 384 [C3H8O4-7H]- 100.988033 0.082(810.98) OCC(O)C(O)O True
107 42 [C3H8O4-H]- 107.034983 0.035(326.94) OCC(O)C(O)O True
112.9339 87 [C5H12O3-7H]- 113.024417 0.091(801.51) OCCC(O)C(O)C True
125.1 21 [C6H12O3-7H]- 125.024417 0.076(604.18) OCC1OCCCC1O True
130.992 55 [C5H10O4-3H]- 131.034981 0.043(328.12) OC1COCC(O)C1O True
149.0182 39 [C5H12O5-3H]- 149.045555 0.027(183.57) OCCOC(O)C(O)CO True
155.0286 8 [C7H14O4-7H]- 155.034976 0.006(41.13) OCC1OC(OC)CCC1O True
160.9637 358 [C6H12O5-3H]- 161.045555 0.082(508.53) OCC1OCC(O)C(O)C1O True
219 8 [C8H16O7-5H]- 219.051023 0.051(232.98) OCCOC1OC(CO)C(O)C(O)C1O True
245.1333 11 [C10H20O7-7H]- 245.066684 0.067(271.75) OCC(O)CCOC1OC(CO)C(O)C(O)C1 True
281.0034 129 [C10H20O9-3H]- 281.087822 0.084(300.43) OCCOC(OC1C(O)C(O)C(O)OC1CO)CO True
305 8 [C12H22O9-5H]- 305.087797 0.088(287.86) OCC1OC(OCC2OCC(O)C(O)C2O)CC(O)C1O True
321.2 11 [C13H24O9-3H]- 321.119102 0.081(251.86) OCC1OC(OCC2OC(OC)C(O)C(O)C2O)CCC1O True
323.1786 58 [C12H22O10-3H]- 323.098381 0.08(248.22) OCC1OC(OCC2OCC(O)C(O)C2O)C(O)C(O)C1O True
365.2 13 [C14H26O11-5H]- 365.108945 0.091(249.33) OCCOC1OC(COC2OC(CO)C(O)C(O)C2)C(O)C(O)C1O True
425.1 32 [C16H30O13-5H]- 425.130064 0.03(70.72) OCCC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)CO True
545.1031 400 [C20H36O17-3H]- 545.172325 0.069(126.99) OCCOC1OC(CO)C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O True
665.1829 45 [C24H42O21-H]- 665.214586 0.032(47.64) OCC1OC(OCC2OC(OC3C(O)C(O)C(OC3CO)OC4C(O)C(O)C(O)OC4CO)C(O)C(O)C2O)C(O)C(O)C1O True
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
100.2 230.41 13
100.9062 6728.11 384
107 737.33 42
112.9339 1520.74 87
114.7529 1290.32 74
118.8926 2718.89 155
124.6943 691.24 39
125.1 368.66 21
130.992 967.74 55
132.9667 184.33 11
142.7541 2165.9 124
148.4 368.66 21
149.0182 691.24 39
155.0286 138.25 8
160.9637 6267.28 358
178.2 414.75 24
178.9393 17512 999
184.84 414.75 24
219 138.25 8
220.907 8894.01 507
245.1333 184.33 11
250.9053 1566.82 89
262.625 691.24 39
262.8 599.08 34
263.2214 506.91 29
281.0034 2258.06 129
292.9 138.25 8
304.5 92.17 5
305 138.25 8
306.6833 230.41 13
307.3 138.25 8
310.9727 737.33 42
316.4 138.25 8
320.6 138.25 8
321.2 184.33 11
322.7083 1013.82 58
322.9 829.49 47
323.1786 1013.82 58
340.9502 4930.88 281
341.5833 276.5 16
364.9 460.83 26
365.2 230.41 13
382.3 276.5 16
382.9767 12074 689
423.4 276.5 16
424.9 414.75 24
425.1 553 32
502.9 184.33 11
545.1031 7004.61 400
665.1829 783.41 45
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