ACCESSION: MSBNK-Osaka_MCHRI-MCH00009
RECORD_TITLE: 5-Methoxysalicylic acid; MALDI-TOF; MS; Pos
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] 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
  137.02 [DHB+H-H2O]+
  151.04 [5-methoxysalicylic_acid_+H-H2O]+
  154.02 [DHB]*+
  155.02 [DHB+H]+
  168.03 [5-methoxysalicylic_acid]*+
  273.04 [2DHB+H-2H2O]+
  287.05 [DHB+5-methoxysalicylic_acid+H-2H2O]+
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
//