MassBank Record: MSJ00062



 alpha-Thioglycerol; FAB-BE; MS; Positive; Matrix alpha-Thioglycerol 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 45 285280 146 46 15968 8 47 318080 163 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 69 34752 18 71 38016 19 72 36768 19 73 616384 316 74 47360 24 75 68608 35 76 24352 12 77 61344 31 79 39808 20 81 20736 11 83 22592 12 85 14176 7 87 39424 20 88 18752 10 89 180288 92 90 209696 107 91 1949152 999 92 86688 44 93 97888 50 95 19040 10 97 13888 7 99 10656 5 103 44416 23 104 10016 5 105 137056 70 106 35392 18 107 44064 23 108 46304 24 109 570848 293 110 26848 14 111 34144 17 113 23872 12 119 26080 13 121 39296 20 122 14816 8 123 95680 49 124 14176 7 125 12288 6 129 10560 5 131 36480 19 133 32896 17 135 12064 6 137 12064 6 139 12480 6 141 11776 6 145 27136 14 147 155936 80 148 20224 10 149 119200 61 150 15104 8 151 15776 8 161 12288 6 163 71296 37 164 19072 10 165 54048 28 167 35776 18 179 103104 53 180 25280 13 181 242816 124 182 28128 14 183 41952 22 195 14944 8 196 20416 10 197 161760 83 198 43232 22 199 154528 79 200 16320 8 201 16160 8 213 82816 42 214 171552 88 215 339360 174 216 61184 31 217 709088 363 218 64512 33 219 74304 38 237 14304 7 239 12576 6 253 9760 5 255 20192 10 257 19488 10 271 10848 6 279 15264 8 282 10112 5 287 20512 11 288 26688 14 289 94240 48 290 14272 7 291 14880 8 305 17792 9 307 34432 18 321 15360 8 323 58656 30 325 36576 19 375 9824 5 391 68160 35 392 19616 10 397 11840 6 413 26912 14 429 36160 19 503 11584 6 //

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