ACCESSION: MSBNK-Metabolon-MT000141
RECORD_TITLE: Maltotetraose; LC-ESI-IT; MS2; m/z: 665.1; [M-H]-
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: Maltotetraose
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide
CH$FORMULA: C₂₄H₄₂O₂₁
CH$EXACT_MASS: 666.22186
CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]([C@@H](CO)4)[C@H](O)[C@@H](O)[C@H](O4)O[C@H]([C@@H](CO)3)[C@H](O)[C@@H](O)[C@H](O3)O[C@H]([C@@H](CO)2)[C@H](O)[C@@H](O)C(O)O2
CH$IUPAC: InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/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$LINK: CAS 34612-38-9
CH$LINK: HMDB HMDB01296
CH$LINK: KEGG C02052
CH$LINK: INCHIKEY LUEWUZLMQUOBSB-AYQJAVFRSA-N

AC$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 665.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-0f6x-0015594000-952e52b96208ff67fd0e
PK$NUM_PEAK: 142
PK$PEAK: m/z int. rel.int.
  203.4 0.3 3
  219.2 0.1 1
  221.2 5.0 50
  233.0 0.4 4
  245.1 0.3 3
  251.2 0.3 3
  256.9 0.3 3
  262.4 0.5 5
  263.0 3.2 32
  279.4 0.3 3
  281.0 13.9 139
  282.1 0.1 1
  292.6 0.2 2
  293.1 0.1 1
  305.2 1.1 11
  321.2 0.3 3
  321.7 0.2 2
  322.5 0.2 2
  323.2 1.6 16
  339.1 0.2 2
  339.9 0.4 4
  341.0 83.3 832
  341.7 0.5 5
  343.1 0.1 1
  347.4 0.3 3
  364.9 0.2 2
  369.0 0.2 2
  383.2 14.9 149
  383.9 0.2 2
  400.7 0.2 2
  406.0 0.3 3
  422.9 0.6 6
  424.5 5.6 56
  425.1 38.3 383
  425.8 0.3 3
  434.2 0.4 4
  440.4 0.2 2
  441.0 0.2 2
  441.5 1.2 12
  442.2 10.3 103
  442.9 59.1 590
  443.6 0.4 4
  444.1 0.3 3
  445.2 0.2 2
  456.3 0.2 2
  461.0 0.3 3
  467.2 0.3 3
  483.4 0.3 3
  483.9 0.8 8
  485.0 1.0 10
  501.4 0.2 2
  502.3 4.5 45
  502.9 100.0 999
  503.6 0.9 9
  504.3 0.4 4
  520.9 0.1 1
  532.0 0.6 6
  543.2 0.4 4
  544.1 0.1 1
  545.3 20.8 208
  545.9 0.4 4
  549.0 0.7 7
  557.0 0.4 4
  561.5 0.4 4
  567.0 0.2 2
  570.2 0.2 2
  571.2 0.3 3
  574.7 0.4 4
  575.9 0.1 1
  579.6 0.4 4
  580.3 0.3 3
  585.1 0.1 1
  585.7 0.1 1
  587.1 47.7 477
  587.7 0.3 3
  588.8 0.2 2
  591.0 0.3 3
  593.6 0.5 5
  602.5 0.2 2
  603.2 0.5 5
  604.3 8.9 89
  605.0 53.1 530
  605.7 0.4 4
  606.5 0.1 1
  609.2 0.5 5
  613.8 0.4 4
  615.5 0.3 3
  616.4 0.3 3
  618.7 0.7 7
  619.9 0.3 3
  620.7 0.2 2
  621.2 0.3 3
  621.7 0.2 2
  624.0 0.6 6
  625.0 0.4 4
  625.6 0.2 2
  627.9 0.2 2
  628.5 0.3 3
  629.3 0.6 6
  631.8 0.8 8
  632.7 0.5 5
  633.5 0.8 8
  634.6 0.4 4
  635.4 0.5 5
  636.9 0.2 2
  637.4 0.7 7
  637.9 0.9 9
  638.5 0.1 1
  639.0 0.1 1
  639.9 0.4 4
  640.8 0.7 7
  641.8 1.4 14
  642.4 0.9 9
  643.6 0.9 9
  644.3 0.2 2
  644.8 1.2 12
  646.3 2.6 26
  647.0 1.8 18
  648.2 0.7 7
  649.3 0.1 1
  650.0 1.2 12
  650.9 1.0 10
  651.5 0.4 4
  652.3 1.6 16
  653.0 0.7 7
  653.8 0.8 8
  654.3 0.4 4
  655.0 0.6 6
  655.7 0.3 3
  656.4 0.6 6
  657.8 0.8 8
  663.9 0.3 3
  664.8 0.2 2
  665.8 0.4 4
  675.9 0.3 3
  690.4 0.4 4
  857.7 0.2 2
  859.8 0.5 5
  885.6 0.2 2
  906.5 0.5 5
  975.5 0.4 4
  989.0 0.4 4
//