MassBank Record: MSBNK-RIKEN_NPDepo-NGA03333
ACCESSION: MSBNK-RIKEN_NPDepo-NGA03333
RECORD_TITLE: Pantoyl lactone; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-014i-9000000000-4010dc6efe7028b2a044
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
56.3 3.74 3
56.4 5.29 5
56.5 8.46 8
56.6 12.11 12
56.7 16.31 16
56.8 22.49 22
56.9 31.16 31
57.0 41.17 41
57.1 49.36 49
57.2 50.48 50
57.3 40.89 40
57.4 23.91 23
57.5 8.46 8
57.6 1.47 1
64.3 3.67 3
64.4 5.86 5
64.5 9.28 9
64.6 13.47 13
64.7 18.85 18
64.8 25.31 25
64.9 30.91 30
65.0 34.66 34
65.1 38.08 38
65.2 40.84 40
65.3 38.14 38
65.4 27.1 27
65.5 12.75 12
65.6 3.08 3
66.3 1.79 1
66.4 3.35 3
66.5 8.88 8
66.6 19.0 18
66.7 34.97 34
66.8 57.27 57
66.9 81.16 81
67.0 97.03 96
67.1 99.86 99
67.2 93.87 93
67.3 83.07 82
67.4 64.45 64
67.5 37.45 37
67.6 11.95 11
67.7 0.29 0
70.5 2.22 2
70.6 4.64 4
70.7 8.92 8
70.8 12.19 12
70.9 11.85 11
71.0 8.57 8
71.1 5.12 5
94.6 3.28 3
94.7 5.36 5
94.8 7.07 7
94.9 7.3 7
95.0 6.2 6
//
system version 2.2.8-SNAPSHOT