MassBank Record: MSBNK-RIKEN_NPDepo-NGA03335
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
//
system version 2.2.8-SNAPSHOT