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
//