MassBank Record: MCH00008



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

ACCESSION: MCH00008
RECORD_TITLE: 5-Methoxysalicylic acid; MALDI-TOF; MS; Neg
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] MCH00016 2,5-Dihydroxybenzoic acid; MALDI-TOF; MS; Neg
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] MCH00008.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 NEGATIVE 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$SPLASH: splash10-0udi-0901000000-e150bf0b7d6fa4033b66 PK$ANNOTATION: m/z ion 307.04 [2DHB-H]- 153.02 [DHB-H]- 152.00 [DHB-2H]- PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 108.096149 6570 28 152.004656 237105 999 153.01824 209474 883 153.216549 5388 23 154.02258 25335 107 167.036385 15203 64 289.071331 7601 32 307.04484 28475 120 321.054979 8364 35 325.031543 18791 79 329.066242 9472 40 341.026573 8278 35 359.997563 7582 32 409.065314 7912 33 491.043775 5980 25 //

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