ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002673
RECORD_TITLE: METHYL 2-HYDROXYDOCOSANOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HAYASHI A, DEPT. OF CHEMISTRY, FAC. OF SCI. AND TECHNOLOGY, KINKI UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: METHYL 2-HYDROXYDOCOSANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₃H₄₆O₃
CH$EXACT_MASS: 370.34470
CH$SMILES: CCCCCCCCCCCCCCCCCCCCC(O)C(=O)OC
CH$IUPAC: InChI=1S/C23H46O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23(25)26-2/h22,24H,3-21H2,1-2H3
CH$LINK: INCHIKEY KUHHQOLYDNMSJW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00340635

AC$INSTRUMENT: SHIMADZU LKB-9000B
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0005-9401000000-ca23c81229d1ebea8144
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  31 4.1 41
  55 4.3 43
  56 2.8 28
  57 61.1 611
  58 0.29 3
  61 2.7 27
  66 5.3 53
  67 7.9 79
  68 1.86 19
  69 28.2 282
  70 5.6 56
  71 55.5 555
  72 0.44 4
  73 1.5 15
  74 4.4 44
  75 1.4 14
  76 0.42 4
  80 1.8 18
  81 13.9 139
  82 45.9 459
  83 7.27 73
  84 11.7 117
  85 42.3 423
  86 3.7 37
  87 0.69 7
  88 1.8 18
  89 1.3 13
  90 81.7 817
  91 0.26 3
  94 2 20
  95 18.1 181
  96 34.5 345
  97 99.99 999
  98 22.2 222
  99 20.6 206
  100 3.5 35
  101 0.26 3
  103 23.6 236
  104 2.2 22
  108 1.3 13
  109 1.29 13
  110 11.8 118
  111 62.8 628
  112 10.2 102
  113 2.12 21
  114 8.7 87
  115 1.9 19
  121 1 10
  122 0.14 1
  123 10.2 102
  124 7.1 71
  125 34.5 345
  126 0.45 5
  127 25.4 254
  128 3.4 34
  129 1.8 18
  132 0.3 3
  139 16.9 169
  140 2.5 25
  141 8.9 89
  142 0.19 2
  143 1.9 19
  145 21.9 219
  146 1.8 18
  149 0.18 2
  150 1.3 13
  151 2.5 25
  152 2.7 27
  153 0.94 9
  154 1.6 16
  155 3.3 33
  156 6.7 67
  157 0.13 1
  159 8 80
  165 1 10
  166 1.3 13
  167 0.51 5
  168 1 10
  169 2.4 24
  170 0.27 3
  195 2.1 21
  197 1.5 15
  209 1.5 15
  211 0.11 1
  264 1.4 14
  266 1.7 17
  292 6.9 69
  293 0.17 2
  307 1.7 17
  309 24.3 243
  310 6.4 64
  311 4.81 48
  312 10.9 109
  325 1.8 18
  338 2.6 26
  370 5.22 52
  371 13.2 132
  372 2 20
//