ACCESSION: MSBNK-EPA-ENTACT_AGILENT001480
RECORD_TITLE: 4-(Hydroxymethyl)-4-methyl-1-phenylpyrazolidin-3-one; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 4-(Hydroxymethyl)-4-methyl-1-phenylpyrazolidin-3-one
CH$NAME: DTXSID9044794
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₄N₂O₂
CH$EXACT_MASS: 206.105527706
CH$SMILES: CC1(CO)CN(NC1=O)C1C=CC=CC=1
CH$IUPAC: InChI=1S/C11H14N2O2/c1-11(8-14)7-13(12-10(11)15)9-5-3-2-4-6-9/h2-6,14H,7-8H2,1H3,(H,12,15)
CH$LINK: CAS 13047-13-7
CH$LINK: INCHIKEY DSVIHYOAKPVFEH-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:92238

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: PRECURSOR_M/Z 207.1128041577
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-03k9-1900000000-4d1ecb676d983e4b2041
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  43.029075 1.248691 12
  43.054227 1.481728 14
  57.057301 1.407411 14
  59.049141 1.860717 18
  59.072951 1.662738 16
  69.033491 6.922499 69
  73.064791 2.204417 22
  77.038577 10.865742 108
  78.042379 1.963655 19
  79.017841 2.211028 22
  80.049476 1.698714 16
  86.06004 2.340812 23
  92.049476 1.479078 14
  93.057301 6.10126 60
  94.065126 11.788765 117
  104.049476 16.002319 159
  105.057301 2.16526 21
  105.065854 1.0162 10
  106.041316 1.274074 12
  106.065126 4.341278 43
  107.085527 1.405894 14
  115.054227 1.357343 13
  117.057301 6.768525 67
  118.065126 3.143878 31
  119.060375 2.098002 20
  119.072951 3.009128 30
  121.076025 60.277273 602
  121.101177 2.057421 20
  130.065126 5.03271 50
  131.072951 11.335058 113
  132.080776 1.1098 11
  133.076025 3.345263 33
  133.088601 3.015935 30
  134.096426 35.152899 351
  144.080776 8.221467 82
  145.088601 1.971623 19
  146.096426 15.085973 150
  151.029075 1.843872 18
  156.0682 2.36051 23
  158.06004 4.684462 46
  159.067865 4.468288 44
  159.091675 4.7218 47
  160.07569 100.000002 999
  162.103916 1.241735 12
  164.10699 2.678024 26
  174.078764 1.347105 13
  175.086589 4.026131 40
  176.094414 19.489256 194
  188.094414 1.35403 13
  189.102239 4.16747 41
  207.112804 18.12058 181
//