MassBank Record: MSBNK-Metabolon-MT000111
ACCESSION: MSBNK-Metabolon-MT000111
RECORD_TITLE: Maltotriose; LC-ESI-IT; MS2; m/z: 502.9; [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$NAME: Maltotriose
CH$COMPOUND_CLASS: Natural Product; 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: INCHIKEY
FYGDTMLNYKFZSV-DZOUCCHMSA-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$FOCUSED_ION: PRECURSOR_M/Z 502.9
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5
PK$SPLASH: splash10-01ox-0619600000-a9ee909770d806806aae
PK$NUM_PEAK: 129
PK$PEAK: m/z int. rel.int.
143.3 0.5 5
146.2 0.2 2
149.0 0.2 2
161.1 75.1 750
173.0 0.2 2
177.2 0.8 8
177.9 0.5 5
179.1 17.5 175
185.1 0.7 7
189.0 0.5 5
205.3 0.3 3
215.0 1.0 10
218.9 0.5 5
221.2 5.6 56
226.9 0.2 2
233.0 0.5 5
236.7 0.4 4
245.2 0.7 7
251.0 0.9 9
261.9 0.2 2
262.4 1.6 16
263.0 3.1 31
264.3 0.2 2
279.2 0.3 3
280.8 10.2 102
281.4 0.2 2
282.2 0.3 3
282.6 0.3 3
287.3 0.4 4
293.3 0.5 5
294.1 0.3 3
305.0 1.7 17
320.9 0.3 3
323.2 3.1 31
328.2 0.7 7
338.1 0.2 2
339.0 0.9 9
340.3 12.9 129
340.9 100.0 999
341.6 1.7 17
342.5 0.5 5
343.2 0.6 6
346.4 0.1 1
351.0 0.4 4
352.6 0.4 4
355.8 0.2 2
357.1 0.2 2
359.9 0.3 3
369.2 0.3 3
371.1 1.7 17
372.0 0.8 8
381.1 0.2 2
383.2 5.5 55
387.0 1.3 13
394.0 0.6 6
397.1 0.6 6
398.0 0.3 3
400.9 0.6 6
403.2 1.2 12
406.9 0.2 2
408.6 0.4 4
409.1 0.2 2
417.1 0.2 2
419.7 0.8 8
421.2 0.2 2
422.4 0.3 3
422.8 0.5 5
424.5 0.9 9
425.0 17.4 174
425.9 0.5 5
433.8 0.5 5
437.0 0.1 1
439.4 0.3 3
439.9 0.4 4
440.6 0.9 9
441.1 0.9 9
442.2 5.2 52
442.9 26.9 269
443.6 1.1 11
447.1 0.1 1
450.1 0.5 5
451.3 0.3 3
453.9 0.3 3
454.8 0.6 6
456.8 0.3 3
457.9 0.7 7
459.5 0.7 7
461.5 0.5 5
462.2 0.6 6
463.1 1.2 12
464.0 0.5 5
466.1 0.3 3
467.2 0.8 8
470.1 2.1 21
470.8 0.6 6
471.4 0.6 6
472.2 0.6 6
473.1 0.7 7
474.4 0.4 4
475.9 0.5 5
476.6 0.7 7
478.0 0.9 9
478.8 0.6 6
480.2 1.0 10
481.1 0.5 5
482.1 0.8 8
483.8 1.3 13
484.5 1.3 13
485.0 4.5 45
485.5 0.4 4
486.0 0.3 3
486.8 0.9 9
487.7 1.0 10
488.6 1.5 15
490.0 1.9 19
492.4 0.7 7
493.0 0.5 5
493.8 0.6 6
495.6 0.3 3
496.7 0.6 6
500.4 1.0 10
501.6 0.2 2
502.1 0.3 3
502.8 0.2 2
503.4 0.5 5
505.1 0.3 3
654.3 0.5 5
869.8 0.3 3
921.8 0.2 2
//