ACCESSION: MSBNK-RIKEN_NPDepo-NGA03335
RECORD_TITLE: Pantoyl lactone; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-066r-9100000000-8ee3f9215744023321aa
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  56.2 2.81 2
  56.3 4.0 3
  56.4 5.07 5
  56.5 7.55 7
  56.6 14.72 14
  56.7 27.44 27
  56.8 41.8 41
  56.9 53.72 53
  57.0 63.29 63
  57.1 71.04 70
  57.2 73.28 73
  57.3 65.26 65
  57.4 47.38 47
  57.5 25.86 25
  57.6 8.41 8
  57.7 0.68 0
  66.3 0.9 0
  66.4 3.81 3
  66.5 8.92 8
  66.6 16.46 16
  66.7 29.1 29
  66.8 49.98 49
  66.9 75.92 75
  67.0 95.89 95
  67.1 100.0 99
  67.2 87.76 87
  67.3 65.79 65
  67.4 41.01 40
  67.5 18.87 18
  67.6 4.17 4
  68.5 1.92 1
  68.6 3.45 3
  68.7 4.67 4
  68.8 5.51 5
  68.9 6.87 6
  69.0 8.81 8
  69.1 9.65 9
  69.2 8.14 8
  69.3 5.29 5
  69.4 3.06 3
  70.5 2.51 2
  70.6 4.32 4
  70.7 8.94 8
  70.8 15.89 15
  70.9 22.02 21
  71.0 23.63 23
  71.1 20.18 20
  71.2 14.74 14
  71.3 10.12 10
  71.4 6.56 6
  71.5 3.48 3
  84.4 2.59 2
  84.5 3.63 3
  84.6 4.92 4
  84.7 7.89 7
  84.8 13.15 13
  84.9 18.99 18
  85.0 22.98 22
  85.1 23.96 23
  85.2 21.49 21
  85.3 15.52 15
  85.4 7.84 7
  85.5 1.91 1
  94.2 1.43 1
  94.3 2.82 2
  94.4 6.45 6
  94.5 13.34 13
  94.6 23.75 23
  94.7 36.81 36
  94.8 50.19 50
  94.9 60.25 60
  95.0 64.36 64
  95.1 63.13 63
  95.2 58.24 58
  95.3 48.62 48
  95.4 32.86 32
  95.5 14.81 14
  95.6 2.53 2
  112.2 2.2 2
  112.3 3.86 3
  112.4 6.08 6
  112.5 8.6 8
  112.6 11.29 11
  112.7 15.16 15
  112.8 22.02 21
  112.9 31.31 31
  113.0 38.46 38
  113.1 38.98 38
  113.2 33.22 33
  113.3 24.64 24
  113.4 15.61 15
  113.5 7.28 7
  113.6 1.48 1
//