MassBank Record: MCH00009



 5-Methoxysalicylic acid; MALDI-TOF; MS; Pos 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MCH00009
RECORD_TITLE: 5-Methoxysalicylic acid; MALDI-TOF; MS; Pos
DATE: 2016.01.19 (2010.10.06, 2011.05.27)
AUTHORS: Wada YOsaka Medical Center for Maternal and Child Health, Osaka Medical Center for Maternal and Child Health
LICENSE: CC BY-SA
COMMENT: Spectral data in this record was analyzed on a mixture of 2,5-Dihydroxybenzoic acid and 5-Methoxysalicylic acid.  In such a case, MassBank should create one MassBank record of an identical spectral data for each chemical component.
COMMENT: Record of the other chemical component was created.
COMMENT: [Mixture] MCH00017 2,5-Dihydroxybenzoic acid; MALDI-TOF; MS; Pos
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] MCH00009.jpg

CH$NAME: 5-Methoxysalicylic acid CH$NAME: DHBs (Super DHB) CH$COMPOUND_CLASS: Non-Natural Product; Mixture CH$FORMULA: C8H8O4 CH$EXACT_MASS: 168.04226 CH$SMILES: COc(c1)cc(C(O)=O)c(O)c1 CH$IUPAC: InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11) CH$LINK: INCHIKEY IZZIWIAOVZOBLF-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID0062551 CH$LINK: PUBCHEM CID:75787
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: MATRIX A:B = 9:1 (A=10 mg/mL DHB in 20% acetonitrile, B=10 mg/mL 5-methoxysalicylic acid in 50% acetonitrile)
PK$SPLASH: splash10-0fri-0930000000-0abd6a4f153851a6d444 PK$ANNOTATION: m/z ion 287.05 [DHB+5-methoxysalicylic_acid+H-2H2O]+ 273.04 [2DHB+H-2H2O]+ 168.03 [5-methoxysalicylic_acid]*+ 155.02 [DHB+H]+ 154.02 [DHB]*+ 151.04 [5-methoxysalicylic_acid_+H-H2O]+ 137.02 [DHB+H-H2O]+ PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 137.0227 157703 999 138.025605 23566 149 139.034602 5190 33 151.03605 50577 320 152.043626 7029 45 154.01856 57861 367 155.024106 71209 451 155.147246 4268 27 156.032334 21446 136 168.030919 95450 605 169.036338 32569 206 170.04432 7051 45 176.003844 4667 30 177.011653 17221 109 191.023208 4584 29 192.978091 3772 24 215.143027 33763 214 216.147893 6001 38 230.235029 3903 25 244.255445 3974 25 273.036 93898 595 274.039128 16251 103 275.040728 6055 38 287.045665 26854 170 288.048713 5243 33 288.273266 20179 128 289.282228 3620 23 290.029225 3533 22 304.271886 3910 25 316.303106 5370 34 352.234228 3163 20 //

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