MassBank Record: MSBNK-BS-BS003116
ACCESSION: MSBNK-BS-BS003116
RECORD_TITLE: 5-Methoxysalicylic acid; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2013.09.04)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA
CH$NAME: 5-Methoxysalicylic acid
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C8H8O4
CH$EXACT_MASS: 168.0423
CH$SMILES: C(OC1=C(C(=C(C(=C1[H])[H])O[H])C(=O)O[H])[H])([H])([H])[H]
CH$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$LINK: CAS
2612-02-4
CH$LINK: COMPTOX
DTXSID0062551
CH$LINK: INCHIKEY
IZZIWIAOVZOBLF-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:75787
AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.031
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8803-3005.48
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 321.6 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0a4i-0529000000-a613547802dab4125d68
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
108.022 207 207
152.012 534 534
153.017 66 66
166.999 31 31
167.035 509 509
168.039 41 41
169.014 29 29
189.017 21 21
207.027 26 26
213.019 24 24
214.027 130 130
215.033 32 32
222.970 47 47
229.050 46 46
230.057 23 23
246.053 21 21
249.957 26 26
250.988 32 32
258.017 33 33
259.023 25 25
266.960 27 27
273.040 191 191
274.044 34 34
275.020 21 21
315.935 24 24
319.046 62 62
333.061 189 189
334.064 32 32
335.040 20 20
341.028 44 44
341.086 21 21
343.043 64 64
349.056 153 153
350.059 29 29
357.025 48 48
357.059 999 999
358.062 147 147
359.036 101 101
359.062 28 28
372.964 26 26
373.972 24 24
387.988 256 256
388.991 58 58
415.947 21 21
463.063 25 25
537.063 36 36
537.985 28 28
//
system version 2.2.8-SNAPSHOT