ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000692
RECORD_TITLE: Lactose; LC-ESI-ITFT; MS2; HCD; CE 4 eV; [M+H]+
DATE: 2016.01.19 (Created 2012.04.12)
AUTHORS: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright(C) 2011 MPI for Chemical Ecology, Jena, Germany
PUBLICATION: F. Rasche, K. Scheubert, F. Hufsky, T. Zichner, M. Kai, A. Svatos and S. Boecker. Identifying the unknowns by aligning fragmentation trees. Anal. Chem., 2012, 84, 3417-3426 doi:10.1021/ac300304u
COMMENT: Acquisition and generation of the data is financially supported by the Max-Planck-Society

CH$NAME: Lactose
CH$COMPOUND_CLASS: Natural Product; Sugar
CH$FORMULA: C₁₂H₂₂O₁₁
CH$EXACT_MASS: 342.11622
CH$SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O
CH$IUPAC: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1
CH$LINK: PUBCHEM CID:6134
CH$LINK: INCHIKEY GUBGYTABKSRVRQ-DCSYEGIMSA-N
CH$LINK: COMPTOX DTXSID2023193

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION_SETTING 7500
AC$MASS_SPECTROMETRY: SPRAY_VOLTAGE 4.5 kV
AC$MASS_SPECTROMETRY: TUBE_LENS_VOLTAGE 140 V
AC$MASS_SPECTROMETRY: AUTOMATIC_GAIN_CONTROL 3.0E5
AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 275 C
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 39 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms
AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 4eV
AC$CHROMATOGRAPHY: COLUMN_NAME Symmetry C18 Column, Waters
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:5%, 24min:95%, 28min:95%, 28.1:5% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 46.3 s

MS$FOCUSED_ION: PRECURSOR_M/Z 343.12350
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03fr-1903000000-c397c859fb13c1e63d9f
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  58.713535 1072.74231 16
  61.257996 1019.557922 16
  64.412865 1045.670288 16
  68.792862 1171.216919 18
  74.278519 1180.43457 18
  80.441254 1076.098755 16
  85.028252 6423.924316 98
  91.038895 4387.646973 67
  97.028244 3387.141602 52
  103.038261 1588.638062 24
  106.156975 1142.420288 17
  109.708359 1682.672485 26
  115.038162 1420.516846 22
  127.038826 9377.428711 143
  145.049255 23327.808594 357
  158.018921 1422.640137 22
  163.05986 65293.054688 999
  163.353302 1316.129883 20
  169.233444 1164.804077 18
  181.071594 1670.936157 26
  182.34877 1341.956055 21
  194.751221 1167.771484 18
  212.443344 1077.23999 16
  221.703537 1052.963013 16
  223.109253 1173.435669 18
  283.738342 1215.935425 19
  317.842987 1007.756836 15
  325.112488 35609.644531 545
  343.123657 11077.144531 169
  365.212158 1183.552368 18
  412.64798 1109.722168 17
  436.979431 1250.862549 19
//