ACCESSION: MSBNK-NAIST-KNA00404
RECORD_TITLE: Hypotaurine; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (Created 2009.11.18, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA
CH$NAME: Hypotaurine
CH$NAME: 2-Aminoethanesulfinic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C2H7NO2S
CH$EXACT_MASS: 109.01975
CH$SMILES: NCCS(O)=O
CH$IUPAC: InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)
CH$LINK: CAS
300-84-5
CH$LINK: CHEBI
16668
CH$LINK: KEGG
C00519
CH$LINK: NIKKAJI
J11.604A
CH$LINK: PUBCHEM 3802
CH$LINK: INCHIKEY
VVIUBCNYACGLLV-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8075380
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.783248 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 126.022133
PK$SPLASH: splash10-004i-0920000000-6d41e371c3e1aa8b5280
PK$NUM_PEAK: 281
PK$PEAK: m/z int. rel.int.
100.112037 166351.078125 18
101.096083 14132.759766 2
102.033943 86138.406250 9
102.091396 8424.106445 1
103.001301 17891.781250 2
107.070414 7270.613770 1
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109.966798 5515.223633 1
110.006887 9518.015625 1
110.021054 16869.925781 2
110.021926 7494.670898 1
110.023452 21462.763672 2
110.024106 9203.712891 1
110.025414 36302.011719 4
110.026940 3004487.750000 330
110.028248 32230.269531 4
110.028684 49519.128906 5
110.029556 12846.583984 1
110.030646 19322.314453 2
110.031736 6763.179199 1
110.032390 4607.223633 1
110.047216 10030.411133 1
110.087349 5596.796875 1
110.987342 18625.326172 2
111.020036 12328.296875 1
111.026222 7366.720703 1
111.030200 32541.906250 4
112.006484 6976.024902 1
112.022607 61601.648438 7
113.059707 6709.338867 1
113.963604 7729.575684 1
115.111773 4603.863770 1
115.525791 86169.890625 9
123.055601 14466.276367 2
123.515063 191175.140625 21
124.513092 6447.057617 1
125.612567 7711.925293 1
125.885843 8752.621094 1
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125.976599 12092.212891 1
125.997433 32157.013672 4
126.003044 5342.263184 1
126.007853 5263.198730 1
126.008654 4591.166016 1
126.009456 5428.369141 1
126.011593 5279.657227 1
126.012395 15483.035156 2
126.013731 17054.978516 2
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126.017739 61532.179688 7
126.018540 24903.742188 3
126.020143 110142.687500 12
126.022014 9091607.000000 999
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//
