ACCESSION: MSBNK-Metabolon-MT000046
RECORD_TITLE: D-(+)-Raffinose; LC-ESI-IT; MS2; m/z: 503.2; [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$NAME: D-(+)-Raffinose
CH$NAME: raffinose
CH$COMPOUND_CLASS: Natural Product; Oligosaccharide
CH$FORMULA: C₁₈H₃₂O₁₆
CH$EXACT_MASS: 504.16903
CH$SMILES: OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](OC[C@@H](O2)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O[C@](CO)(O3)[C@@H](O)[C@H](O)[C@@H](CO)3)1
CH$IUPAC: InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1
CH$LINK: CAS 17629-30-0
CH$LINK: HMDB HMDB03213
CH$LINK: KEGG C00492
CH$LINK: INCHIKEY MUPFEKGTMRGPLJ-ZQSKZDJDSA-N
CH$LINK: COMPTOX DTXSID8041111

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$FOCUSED_ION: PRECURSOR_M/Z 503.2
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-00fr-0986000000-b3b8e57eb12a92c8dae5
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  143.1 2.8 28
  149.1 0.7 7
  155.2 0.2 2
  159.2 0.6 6
  160.5 1.2 12
  161.1 13.9 139
  162.2 0.5 5
  167.1 0.3 3
  177.2 0.3 3
  179.1 100.0 999
  180.1 1.6 16
  185.1 0.5 5
  203.1 0.5 5
  213.1 0.1 1
  219.1 0.2 2
  221.1 80.4 803
  222.1 2.9 29
  231.0 0.3 3
  233.2 0.6 6
  237.2 0.3 3
  239.2 0.2 2
  244.2 0.5 5
  245.2 0.3 3
  247.0 0.1 1
  247.4 1.1 11
  248.9 1.6 16
  249.6 0.3 3
  250.0 9.7 97
  250.9 3.6 36
  252.1 0.1 1
  254.1 0.1 1
  263.1 1.8 18
  264.3 0.1 1
  267.9 0.1 1
  268.7 0.2 2
  269.1 1.5 15
  277.3 1.3 13
  280.3 1.1 11
  280.9 9.7 97
  282.0 0.5 5
  287.1 0.7 7
  292.3 1.5 15
  292.8 0.7 7
  305.1 2.4 24
  306.3 0.5 5
  310.2 0.4 4
  311.0 3.9 39
  321.2 0.4 4
  323.1 32.6 326
  324.1 1.3 13
  328.4 0.2 2
  339.3 0.1 1
  340.4 7.5 75
  341.0 31.3 313
  341.9 1.7 17
  342.3 0.3 3
  351.1 0.1 1
  352.7 0.4 4
  370.2 0.1 1
  383.2 0.2 2
  384.0 0.2 2
  401.4 0.1 1
  405.3 0.1 1
  424.1 0.1 1
  425.0 0.4 4
  440.2 0.2 2
  441.2 0.1 1
  441.9 0.1 1
  442.4 0.2 2
  443.3 0.8 8
  455.1 0.2 2
  458.1 0.2 2
  459.1 0.2 2
  471.5 0.1 1
  472.1 0.1 1
  484.1 0.4 4
  485.2 1.2 12
  486.0 0.2 2
  486.4 0.5 5
//