ACCESSION: MSBNK-RIKEN_NPDepo-NGA03336
RECORD_TITLE: Pantoyl lactone; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Animal, Furans, Lactones

CH$NAME: Pantoyl lactone
CH$COMPOUND_CLASS: Oxygen heterocycles
CH$FORMULA: C₆H₁₀O₃
CH$EXACT_MASS: 130.1448
CH$SMILES: CC1(C)COC(=O)C1O
CH$IUPAC: InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3
CH$LINK: CAS 599-04-2 79-50-5
CH$LINK: CHEMSPIDER 964
CH$LINK: INCHIKEY SERHXTVXHNVDKA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40861637
CH$LINK: PUBCHEM CID:989

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-7900000000-9b97046029949cc6cdc8
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  56.4 1.9 1
  56.5 4.28 4
  56.6 7.86 7
  56.7 12.15 12
  56.8 17.36 17
  56.9 23.69 23
  57.0 29.47 29
  57.1 31.98 31
  57.2 30.5 30
  57.3 26.45 26
  57.4 20.57 20
  57.5 12.86 12
  57.6 5.07 5
  57.7 0.33 0
  66.4 0.72 0
  66.5 1.9 1
  66.6 4.44 4
  66.7 9.01 9
  66.8 15.06 15
  66.9 20.86 20
  67.0 24.37 24
  67.1 24.59 24
  67.2 21.68 21
  67.3 16.51 16
  67.4 10.35 10
  67.5 4.84 4
  67.6 1.24 1
  68.5 1.34 1
  68.6 2.84 2
  68.7 5.38 5
  68.8 7.69 7
  68.9 8.22 8
  69.0 6.74 6
  84.4 0.53 0
  84.5 2.18 2
  84.6 5.38 5
  84.7 8.45 8
  84.8 10.24 10
  84.9 11.75 11
  85.0 13.93 13
  85.1 15.64 15
  85.2 15.07 15
  85.3 12.09 12
  85.4 7.85 7
  85.5 3.73 3
  94.3 1.65 1
  94.4 3.01 3
  94.5 5.84 5
  94.6 12.11 12
  94.7 22.57 22
  94.8 35.36 35
  94.9 47.39 47
  95.0 55.66 55
  95.1 58.34 58
  95.2 55.04 54
  95.3 45.94 45
  95.4 31.74 31
  95.5 15.65 15
  95.6 3.28 3
  112.2 1.61 1
  112.3 3.24 3
  112.4 6.38 6
  112.5 11.99 11
  112.6 22.56 22
  112.7 39.4 39
  112.8 60.47 60
  112.9 80.76 80
  113.0 95.04 94
  113.1 100.0 99
  113.2 94.5 94
  113.3 78.58 78
  113.4 54.24 54
  113.5 27.45 27
  113.6 7.21 7
  113.7 0.02 0
  130.2 0.5 0
  130.3 1.89 1
  130.4 5.74 5
  130.5 10.24 10
  130.6 14.43 14
  130.7 21.16 21
  130.8 33.77 33
  130.9 49.17 49
  131.0 59.57 59
  131.1 61.83 61
  131.2 58.9 58
  131.3 51.63 51
  131.4 37.43 37
  131.5 18.51 18
  131.6 3.37 3
//