MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002630
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002630
RECORD_TITLE: ALPHA-CHLORO-N-BUTYRIC 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$NAME: ALPHA-CHLORO-N-BUTYRIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H9ClO2
CH$EXACT_MASS: 136.02911
CH$SMILES: CCC(Cl)C(=O)OC
CH$IUPAC: InChI=1S/C5H9ClO2/c1-3-4(6)5(7)8-2/h4H,3H2,1-2H3
CH$LINK: COMPTOX
DTXSID20949346
CH$LINK: INCHIKEY
BHQQXAOBIZQEGI-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:123415
AC$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: splash10-0a4i-9300000000-f3df95bdab2e213008d8
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
41 7.5 75
43 3.8 38
44 5.4 54
45 1.62 16
49 8.6 86
51 3.6 36
55 13 130
56 0.29 3
57 8.4 84
59 99.99 999
60 6.4 64
61 0.25 3
62 2.7 27
63 4.5 45
65 2.7 27
69 1.62 16
70 2.9 29
74 8.2 82
76 11.2 112
77 4.43 44
78 4.8 48
79 13.2 132
101 10.9 109
108 53.3 533
109 0.38 4
110 17.8 178
//