ACCESSION: MSBNK-EPA-ENTACT_AGILENT000575
RECORD_TITLE: beta-D-Lactose; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: beta-D-Lactose
CH$NAME: DTXSID5058723
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₂₂O₁₁
CH$EXACT_MASS: 342.1162115471
CH$SMILES: O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
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: CAS 5965-66-2
CH$LINK: INCHIKEY GUBGYTABKSRVRQ-DCSYEGIMSA-N

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: PRECURSOR_M/Z 341.1089350954
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0fk9-9300000000-4061c6048ac2641f8568
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  43.018938 11.773515 117
  44.998203 28.664844 286
  53.039674 1.166723 11
  55.018938 1.007977 10
  57.034588 1.456451 14
  59.013853 61.253067 611
  69.034588 2.950073 29
  71.013853 65.789181 657
  71.050238 1.71437 17
  73.029503 100 999
  73.065888 1.73464 17
  79.018938 3.856835 38
  81.034588 8.985974 89
  83.013853 8.614414 86
  85.008374 1.976222 19
  87.008768 8.908949 89
  87.045153 1.654038 16
  89.024418 59.102472 590
  89.060803 1.016457 10
  97.029503 39.441463 394
  101.024418 89.608678 895
  113.024418 17.771316 177
  115.040068 9.695268 96
  119.034982 7.712335 77
  125.024418 4.885724 48
  128.967691 1.7864 17
  131.034982 3.938206 39
  143.034982 4.71821 47
  149.045547 2.582077 25
  161.045547 16.513793 164
  179.056112 2.695757 26
  221.066676 2.078974 20
//