MassBank Record: MSBNK-MSSJ-MSJ00062
ACCESSION: MSBNK-MSSJ-MSJ00062
RECORD_TITLE: alpha-Thioglycerol; FAB-BE; MS; Positive; Matrix alpha-Thioglycerol
DATE: 2018.02.01
AUTHORS: Rika Miyake, Graduate School of Engineering Science, Osaka University
LICENSE: CC BY
COPYRIGHT: Rika Miyake, Graduate School of Engineering Science, Osaka University
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 17HP8021 (2017) to the MassBank database committee of the Mass Spectrometry Society of Japan.
COMMENT: Sample was injected by flow injection
CH$NAME: alpha-Thioglycerol
CH$NAME: 3-Mercapto-1,2-propanediol
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C3H8O2S
CH$EXACT_MASS: 108.02450
CH$SMILES: OCC(O)CS
CH$IUPAC: InChI=1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2
CH$LINK: CHEMSPIDER
7019
CH$LINK: INCHIKEY
PJUIMOJAAPLTRJ-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:7291
CH$LINK: COMPTOX
DTXSID5046512
AC$INSTRUMENT: JMS-700, JEOL
AC$INSTRUMENT_TYPE: FAB-BE
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION FAB
AC$MASS_SPECTROMETRY: LASER Xe 6 keV
AC$MASS_SPECTROMETRY: MATRIX alpha-Thioglycerol
AC$MASS_SPECTROMETRY: RESOLUTION_SETTING 2000
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 1, 2000
PK$SPLASH: splash10-05mo-9420000000-3c82f3abd55641b95bd3
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
15 12800 7
19 11008 6
27 37248 19
29 55584 28
31 87552 45
35 16768 9
39 27584 14
41 74784 38
42 12416 6
43 86016 44
44 21888 11
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46 15968 8
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48 23840 12
49 21504 11
55 51616 26
57 501152 257
58 28896 15
59 86272 44
60 23232 12
61 245088 126
62 20224 10
63 17248 9
67 17632 9
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74 47360 24
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104 10016 5
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503 11584 6
//