MassBank Record: MSBNK-RIKEN-PR100706
ACCESSION: MSBNK-RIKEN-PR100706
RECORD_TITLE: Maltotriose; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.
CH$NAME: Maltotriose
CH$NAME: Amylotriose
CH$NAME: alpha-1,4-Glucotriose
CH$NAME: Triomaltose
CH$NAME: O-alpha-D-glucopyranosyl-O-alpha-D-glucopyranosyl-D-glucose
CH$NAME: (Glc(alpha1-4)Glc(alpha1-4)Glc)
CH$COMPOUND_CLASS: Oligosaccharide
CH$FORMULA: C18H32O16
CH$EXACT_MASS: 504.16903
CH$SMILES: OCC(O1)C(O)C(O)C(O)C1OC(C(CO)3)C(O)C(O)C(O3)OC(C(CO)2)C(O)C(O)C(O)O2
CH$IUPAC: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1
CH$LINK: CAS
1109-28-0
CH$LINK: CHEMSPIDER
388669
CH$LINK: KAPPAVIEW
KPC00756
CH$LINK: KEGG
C01835
CH$LINK: PUBCHEM
CID:439586
CH$LINK: INCHIKEY
FYGDTMLNYKFZSV-DZOUCCHMSA-N
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 503.16123
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0h90-5911000000-61d80a8582e616325e21
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
59.0151 31.49 143
71.0147 75.15 342
73.0301 77.37 352
81.0348 9.459 43
83.0136 19.8 90
85.0297 12.35 56
87.0095 7.215 33
89.0244 42.04 191
97.0291 59.03 269
101.0241 144.1 656
113.0235 35.3 161
115.0373 15.27 70
119.0340 15.81 72
125.0232 12.09 55
131.0330 11.21 51
143.0343 32.33 147
161.0447 219.4 999
179.0545 90.14 410
221.0663 70.11 319
263.0761 19.12 87
281.0847 23.97 109
341.1081 41.06 187
383.1171 47.48 216
425.1253 19.17 87
503.1612 8.734 40
//