MassBank Record: JP007270



 HEPTYL (3S)-3-HYDROXY-5-METHOXYPENTANOATE; EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JP007270
RECORD_TITLE: HEPTYL (3S)-3-HYDROXY-5-METHOXYPENTANOATE; EI-B; MS
DATE: 2016.01.19 (2008.10.21, 2011.05.06)
AUTHORS: ITO SDEPT. OF CHEM., TOHOKU UNIV., DEPT. OF CHEM., TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: HEPTYL (3S)-3-HYDROXY-5-METHOXYPENTANOATE CH$COMPOUND_CLASS: N/A CH$FORMULA: C13H26O4 CH$EXACT_MASS: 246.18311 CH$SMILES: CCCCCCCOC(=O)CC([H])(O)CCOC CH$IUPAC: InChI=1S/C13H26O4/c1-3-4-5-6-7-9-17-13(15)11-12(14)8-10-16-2/h12,14H,3-11H2,1-2H3/t12-/m0/s1 CH$LINK: INCHIKEY YFELLKLSWXVTKU-LBPRGKRZSA-N
AC$INSTRUMENT: HITACHI M-52 AC$INSTRUMENT_TYPE: EI-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 25 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-052n-9300000000-d52814e15cf0e3b7171a PK$NUM_PEAK: 62 PK$PEAK: m/z int. rel.int. 39 6 60 40 2.7 27 41 34.2 342 42 2.91 29 43 57 570 44 6 60 45 91.1 911 53 0.27 3 54 6 60 55 34.2 342 56 48.1 481 57 8.99 90 58 18.1 181 59 6.4 64 60 19.8 198 61 0.94 9 67 2 20 68 7.7 77 69 12.4 124 70 3.29 33 71 31.6 316 72 6.4 64 73 4 40 81 0.44 4 82 2 20 83 5.7 57 84 38 380 85 1.51 15 86 7 70 87 16.1 161 88 2 20 89 99.99 999 90 4.4 44 91 6 60 92 4.7 47 96 0.23 2 97 29.1 291 98 41.8 418 99 22.8 228 100 1.71 17 101 13.1 131 102 27.8 278 103 5.7 57 104 0.23 2 112 3.7 37 113 35.4 354 114 5 50 115 0.77 8 116 59.5 595 117 27.8 278 118 2 20 122 0.34 3 127 2.3 23 129 34.2 342 130 32.9 329 131 8.23 82 132 4.7 47 149 8 80 186 13.7 137 187 0.27 3 227 2.3 23 246 2.7 27 //