ACCESSION: MSBNK-MSSJ-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
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 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
//