MassBank Record: MSBNK-Keio_Univ-KO003684
ACCESSION: MSBNK-Keio_Univ-KO003684
RECORD_TITLE: Pyridoxal; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P014
CH$NAME: Pyridoxal
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H9NO3
CH$EXACT_MASS: 167.05824
CH$SMILES: OCc(c1)c(C=O)c(O)c(C)n1
CH$IUPAC: InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
CH$LINK: CAS
66-72-8
CH$LINK: CHEBI
17310
CH$LINK: CHEMPDB PXL
CH$LINK: KEGG
C00250
CH$LINK: NIKKAJI
J2.361B
CH$LINK: PUBCHEM
SID:3549
CH$LINK: INCHIKEY
RADKZDMFGJYCBB-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID4046020
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 168
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00kf-9200000000-1970844d04848cfd3635
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
41.100 222772.5 28
45.000 500000.5 63
53.100 727723.5 91
54.900 34653.5 4
57.400 24752.5 3
59.000 19802.0 2
65.100 1524754.0 191
67.000 6217828.0 781
67.600 89109.0 11
72.700 39604.0 5
77.000 1896041.5 238
77.700 356436.0 45
79.100 1059407.0 133
79.800 34653.5 4
80.900 316832.0 40
82.900 14851.5 2
84.500 14851.5 2
88.700 14851.5 2
90.800 163366.5 21
91.800 153465.5 19
93.200 772278.0 97
94.100 7955453.5 999
95.100 183168.5 23
95.400 49505.0 6
106.100 1584160.0 199
107.900 118812.0 15
109.100 178218.0 22
110.500 54455.5 7
119.800 44554.5 6
122.100 1465348.0 184
135.700 133663.5 17
138.400 94059.5 12
148.400 232673.5 29
150.100 1183169.5 149
//