ACCESSION: EA033801
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; 35%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 338
CH$NAME: Antipyrine
CH$NAME: Phenazone
CH$NAME: 1,5-dimethyl-2-phenyl-3-pyrazolone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H12N2O
CH$EXACT_MASS: 188.0950
CH$SMILES: CN1N(C(=O)C=C1C)C2=CC=CC=C2
CH$IUPAC: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
CH$LINK: CAS 60-80-0
CH$LINK: CHEBI 31225
CH$LINK: KEGG D01776
CH$LINK: PUBCHEM CID:2206
CH$LINK: INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2121
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 189.1027
MS$FOCUSED_ION: PRECURSOR_M/Z 189.1022
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  58.065 1 C3H8N+ 58.0651 -1.3
  96.0443 1 C5H6NO+ 96.0444 -0.42
  104.0494 1 C7H6N+ 104.0495 -0.53
  111.0552 1 C5H7N2O+ 111.0553 -0.62
  117.0575 1 C8H7N+ 117.0573 2.04
  117.0696 1 C9H9+ 117.0699 -2.79
  118.065 1 C8H8N+ 118.0651 -0.64
  120.0807 1 C8H10N+ 120.0808 -0.46
  129.0696 1 C10H9+ 129.0699 -1.83
  130.0651 1 C9H8N+ 130.0651 -0.12
  131.0729 1 C9H9N+ 131.073 -0.39
  132.0807 1 C9H10N+ 132.0808 -0.57
  133.076 1 C8H9N2+ 133.076 0.04
  144.0807 1 C10H10N+ 144.0808 -0.25
  145.0652 1 C10H9O+ 145.0648 2.75
  145.0886 1 C10H11N+ 145.0886 -0.01
  146.0839 1 C9H10N2+ 146.0838 0.14
  146.0963 1 C10H12N+ 146.0964 -1.13
  147.0917 1 C9H11N2+ 147.0917 0.38
  148.0755 1 C9H10NO+ 148.0757 -1.56
  158.0598 1 C10H8NO+ 158.06 -1.39
  161.1073 1 C10H13N2+ 161.1073 -0.03
  162.0916 1 C10H12NO+ 162.0913 1.66
  172.0756 1 C11H10NO+ 172.0757 -0.41
  174.0787 1 C10H10N2O+ 174.0788 -0.37
  189.1022 1 C11H13N2O+ 189.1022 -0.26
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  58.065 47604.3 10
  96.0443 48214.2 10
  104.0494 107621.3 22
  111.0552 96346.4 20
  117.0575 53173.2 11
  117.0696 73997.9 15
  118.065 478675.7 102
  120.0807 446744.5 95
  129.0696 66930.2 14
  130.0651 681917 145
  131.0729 1985032.2 423
  132.0807 445259.9 94
  133.076 209894.6 44
  144.0807 1643432.8 350
  145.0652 144133.3 30
  145.0886 50394.7 10
  146.0839 1129645.8 240
  146.0963 1153049.9 245
  147.0917 1120890.6 239
  148.0755 256399 54
  158.0598 90120.1 19
  161.1073 1741619.6 371
  162.0916 72043.4 15
  172.0756 705822.8 150
  174.0787 625275.5 133
  189.1022 4682973.2 999
