MassBank Record: MSBNK-Osaka_MCHRI-MCH00011
ACCESSION: MSBNK-Osaka_MCHRI-MCH00011
RECORD_TITLE: 3-Hydroxypicolinic acid; MALDI-TOF; MS; Pos
DATE: 2016.01.19 (Created 2010.10.06, modified 2011.05.11)
AUTHORS: Wada Y, Osaka Medical Center for Maternal and Child Health
LICENSE: CC BY-SA
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] MCH00011.jpg
CH$NAME: 3-Hydroxypicolinic acid
CH$NAME: HPA
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C6H5NO3
CH$EXACT_MASS: 139.02694
CH$SMILES: OC(=O)c(n1)c(O)ccc1
CH$IUPAC: InChI=1S/C6H5NO3/c8-4-2-1-3-7-5(4)6(9)10/h1-3,8H,(H,9,10)
CH$LINK: INCHIKEY
BRARRAHGNDUELT-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID80236320
CH$LINK: PUBCHEM
CID:13401
AC$INSTRUMENT: Voyager DE-PRO, Applied Biosystems
AC$INSTRUMENT_TYPE: MALDI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: LASER UV 337 nm nitrogen lazer, 20 Hz, 10 nsec
AC$MASS_SPECTROMETRY: SAMPLE_DRIPPING saturated
AC$CHROMATOGRAPHY: SOLVENT 50% acetonitrile
PK$SPLASH: splash10-000e-8970000000-7abded55ec24c84287a7
PK$ANNOTATION: m/z ion
96.03 [M+H-CO2]+
140.03 [M+H]+
189.07 [2M-H-2CO2]+
235.08 [2M+H-CO2]+
279.06 [2M+H]+
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
28.045878 2778 58
39.068303 3032 64
39.158162 2209 46
41.095535 1182 25
52.077305 1392 29
54.071885 1343 28
66.122635 1193 25
78.093368 1711 36
94.085812 7826 164
94.180481 3417 72
94.297835 1015 21
96.028096 43387 910
96.119134 25360 532
97.034549 3570 75
122.077371 5939 125
122.18124 985 21
123.504211 2266 48
140.030702 47607 999
140.1195 9670 203
141.037818 4117 86
162.026142 4576 96
184.029187 1148 24
189.072202 18218 382
190.081251 3697 78
191.090535 2102 44
217.094751 2754 58
218.310509 2114 44
233.072279 12496 262
234.07775 10050 211
235.078981 39917 838
236.084972 6317 133
237.08854 1422 30
261.075531 1425 30
279.06116 4570 96
282.121419 1355 28
283.128133 969 20
284.130046 2572 54
288.337855 2014 42
301.076328 1306 27
316.38401 1524 32
327.126319 1147 24
328.115663 4109 86
329.13529 957 20
372.108967 1578 33
484.103183 1215 25
//
system version 2.2.6-SNAPSHOT