MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP004219
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004219
RECORD_TITLE: (E)-2-METHYLCROTONIC ACID METHYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
CH$NAME: (E)-2-METHYLCROTONIC ACID METHYL ESTER
CH$NAME: TIGLIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H10O2
CH$EXACT_MASS: 114.06808
CH$SMILES: COC(=O)C(C)=C([H])C
CH$IUPAC: InChI=1S/C6H10O2/c1-4-5(2)6(7)8-3/h4H,1-3H3/b5-4+
CH$LINK: CAS
6622-76-0
CH$LINK: INCHIKEY
YYJWBYNQJLBIGS-SNAWJCMRSA-N
CH$LINK: COMPTOX
DTXSID30878830
AC$INSTRUMENT: JEOL JMS-01-SG
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0bu0-9200000000-480300cd80badc159791
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
38 4.4 44
50 1.9 19
51 4.4 44
53 1.21 12
54 12.8 128
55 99.99 999
56 4.4 44
71 0.25 3
82 16.6 166
83 64.7 647
84 3.8 38
99 1.73 17
114 60.2 602
115 3.8 38
//