MassBank Record: MSBNK-Univ_Connecticut-CO000240
ACCESSION: MSBNK-Univ_Connecticut-CO000240
RECORD_TITLE: Isoxsuprine; LC-ESI-QTOF; MS2; CE:50 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g
CH$NAME: Isoxsuprine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H23NO3
CH$EXACT_MASS: 301.16779
CH$SMILES: [H]Oc(c([H])2)c([H])c([H])c(c([H])2)C([H])(O[H])C([H])(C([H])([H])[H])N([H])C([H])(C([H])([H])[H])C([H])([H])Oc(c([H])1)c([H])c([H])c([H])c([H])1
CH$IUPAC: InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3
CH$LINK: PUBCHEM
CID:3783
CH$LINK: INCHIKEY
BMUKKTUHUDJSNZ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9023178
AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 302.17573
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-056r-7900000000-c4de5913bea355139432
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
51.0232 101.558 10
55.0176 226.855 23
56.0488 117.161 12
57.0352 113.131 11
58.0651 370.425 37
65.0382 592.73 59
77.039 10000 999
79.0548 6382.295 638
80.059 117.161 12
81.0696 210.658 21
90.0479 125.692 13
91.0549 1668.15 167
93.0712 187.685 19
94.0421 490.603 49
95.0495 3855.094 385
103.0547 2875.865 287
104.0604 112.982 11
105.0704 6266.073 626
107.0497 9700.791 969
108.0578 548.714 55
109.0648 495.549 50
115.0551 1553.165 155
117.0628 235.757 24
118.0623 432.493 43
119.0511 136.845 14
120.0479 378.833 38
121.0656 461.672 46
131.0504 580.119 58
132.0612 339.515 34
133.0604 1305.885 130
134.0618 437.933 44
135.0701 690.653 69
144.0615 135.757 14
145.0667 160.806 16
146.0594 456.231 46
148.0762 418.15 42
160.0766 267.31 27
//