ACCESSION: MSBNK-EPA-ENTACT_AGILENT001478
RECORD_TITLE: 4-(Hydroxymethyl)-4-methyl-1-phenylpyrazolidin-3-one; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-016u-8900000000-9bf2cb3a8bf8524dcfc8
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  41.038577 16.000493 159
  43.054227 2.756637 27
  45.057301 2.000574 19
  51.022927 7.028961 70
  55.017841 3.978043 39
  55.054227 1.404604 14
  55.075356 1.446809 14
  57.057301 4.700062 46
  65.038577 13.160045 131
  77.038577 100.000001 999
  77.070939 1.966412 19
  77.083515 1.061768 10
  78.042379 2.00463 20
  79.054227 11.580883 115
  90.046402 2.041355 20
  91.054227 9.716912 97
  92.049476 7.514407 75
  93.057301 10.606733 105
  93.07843 1.70253 17
  94.065126 43.882589 438
  94.086255 5.040704 50
  94.098831 1.507661 15
  104.049476 19.606283 195
  105.057301 9.421896 94
  105.069877 6.560639 65
  106.065126 19.115467 190
  108.0682 2.959533 29
  115.054227 22.119967 220
  115.075356 2.049379 20
  116.049476 5.6837 56
  116.062052 1.238285 12
  117.033491 4.04889 40
  117.057301 62.82803 627
  117.091006 1.594359 15
  118.065126 16.172221 161
  119.060375 5.531776 55
  119.072951 3.173997 31
  121.076025 4.021255 40
  129.057301 3.01762 30
  130.065126 17.381801 173
  130.086255 1.880538 18
  131.072951 4.463701 44
  132.04439 3.853162 38
  132.080776 8.714643 87
  144.080776 5.389981 53
  149.096091 2.038352 20
  158.06004 1.633127 16
  159.067865 2.537717 25
  159.091675 9.681905 96
  160.07569 17.413931 173
//