MassBank Record: MCH00002



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

ACCESSION: MCH00002
RECORD_TITLE: Gentisic acid; MALDI-TOF; MS; Pos
DATE: 2016.01.19 (2009.11.24, 2011.05.11)
AUTHORS: Wada YOsaka Medical Center for Maternal and Child Health, 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] MCH00002.jpg

CH$NAME: 2,5-Dihydroxybenzoic acid CH$NAME: Gentisic acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C7H6O4 CH$EXACT_MASS: 154.02661 CH$SMILES: Oc(c1)cc(C(O)=O)c(O)c1 CH$IUPAC: InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) CH$LINK: INCHIKEY WXTMDXOMEHJXQO-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID4060078 CH$LINK: PUBCHEM CID:3469
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 10 mg/mL AC$CHROMATOGRAPHY: SOLVENT 30% acetonitrile / 0.1% trifloroacetic acid
PK$SPLASH: splash10-004r-1913000000-6e98bddf2adf41ede84b PK$ANNOTATION: m/z ion 376.94 [2M-2H2O-3H+3Na+K]+ 360.97 [2M-2H2O-3H+4Na]+ 338.98 [2M-2H2O-2H+3Na]+ 317.00 [2M-2H2O-H+2Na]+ 273.04 [2M-2H2O+H]+ 199.02 [M-H+2Na]+ 192.99 [M+K]+ 177.02 [M+Na]+ 159.04 [M-H2O+Na]+ 155.04 [M+H]+ 154.03 [M]+* 137.05 [M-H2O+H]+ PK$NUM_PEAK: 56 PK$PEAK: m/z int. rel.int. 22.99 3173 139 23.07 2266 99 23.19 880 39 38.98 4251 186 53.15 246 11 60.08 1684 74 82.05 595 26 136.07 622 27 137.05 22139 970 138.07 4227 185 139.07 764 33 154.03 10054 440 155.04 9422 413 155.18 1934 85 156.05 2118 93 159.04 2959 130 160.05 382 17 172.05 1801 79 176.02 9640 422 177.02 22810 999 178.03 3312 145 179.04 519 23 191.98 716 31 192.99 2144 94 198.00 1269 56 199.02 2638 116 200.03 302 13 215.00 348 15 273.04 8622 378 274.05 1558 68 275.05 351 15 284.32 420 18 312.35 695 30 313.00 753 33 316.01 2445 107 317.00 8445 370 318.01 1490 65 330.96 642 28 333.00 689 30 337.99 1371 60 338.98 4908 215 339.99 790 35 353.97 265 12 354.96 813 36 359.97 1545 68 360.97 5511 241 361.97 950 42 362.96 338 15 375.94 374 16 376.94 1488 65 382.40 326 14 391.18 335 15 413.22 1824 80 414.22 553 24 429.16 178 8 495.20 583 26 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)