ACCESSION: MSBNK-Osaka_MCHRI-MCH00008
RECORD_TITLE: 5-Methoxysalicylic acid; MALDI-TOF; MS; Neg
DATE: 2016.01.19 (Created 2010.10.06, modified 2011.05.27)
AUTHORS: Wada Y, 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
  152.00 [DHB-2H]-
  153.02 [DHB-H]-
  307.04 [2DHB-H]-
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
//