MassBank Record: MSJ00061



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

ACCESSION: MSJ00061
RECORD_TITLE: alpha-Thioglycerol; FAB-BE; MS; Negative; 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
AC$INSTRUMENT: JMS-700, JEOL AC$INSTRUMENT_TYPE: FAB-BE AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE 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: splash10-0a4i-3910000000-dd7ab0c880fd1c87b4d5 PK$NUM_PEAK: 82 PK$PEAK: m/z int. rel.int. 17 1896 7 25 2232 8 32 9544 36 33 28280 107 35 1976 8 43 6456 25 45 1080 4 46 4024 15 47 2760 10 57 3992 15 58 1880 7 59 5880 22 61 2264 9 64 10712 41 65 6888 26 70 1192 5 71 5592 21 73 2456 9 74 6136 23 75 10696 41 76 1096 4 77 3288 12 78 2232 8 79 1112 4 80 1752 7 86 1192 5 87 13608 52 88 8824 34 89 21752 83 90 2344 9 91 3144 12 96 1640 6 103 5976 23 104 6408 24 105 18248 69 106 10360 39 107 262968 999 108 11416 43 109 13240 50 119 1192 5 120 1512 6 121 2232 8 123 3720 14 137 2312 9 139 44680 170 140 2920 11 141 4184 16 153 2392 9 155 6392 24 163 1160 4 165 1656 6 171 1992 8 178 1304 5 179 7368 28 180 1272 5 181 2616 10 195 3336 13 197 25672 98 198 2728 10 199 2712 10 201 1576 6 211 1752 7 213 4856 18 214 1432 5 227 4488 17 229 3256 12 241 2360 9 249 1432 5 253 2168 8 255 2648 10 269 1128 4 285 3352 13 287 15000 57 288 2136 8 289 2856 11 299 1976 8 303 3384 13 319 1224 5 321 1848 7 361 2024 8 377 1496 6 393 1288 5 //