MassBank Record: MT000046



 D-(+)-Raffinose; LC-ESI-IT; MS2; m/z: 503.2; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MT000046
RECORD_TITLE: D-(+)-Raffinose; LC-ESI-IT; MS2; m/z: 503.2; [M-H]-
DATE: 2016.01.19 (2009.08.07, 2012.10.30)
AUTHORS: Evans A MMetabolon Inc., Mitchell MMetabolon Inc., DeHaven C DMetabolon Inc., Barrett TMetabolon Inc., Milgram EMetabolon Inc., 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$LINK: INCHIKEY MUPFEKGTMRGPLJ-ZQSKZDJDSA-N
AC$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 //