ACCESSION: EA033814
RECORD_TITLE: Antipyrine; LC-ESI-ITFT; MS2; 35%; R=30000; [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 30000
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$ANNOTATION: m/z num {formula mass error(ppm)}
  56.0494 1 C3H6N+ 56.0495 -1.71
  58.065 1 C3H8N+ 58.0651 -1.48
  96.0444 1 C5H6NO+ 96.0444 0.21
  96.0682 1 C5H8N2+ 96.0682 0.21
  103.054 1 C8H7+ 103.0542 -1.91
  104.0495 1 C7H6N+ 104.0495 0.14
  105.0699 1 C8H9+ 105.0699 -0.06
  106.0651 1 C7H8N+ 106.0651 -0.24
  111.0553 1 C5H7N2O+ 111.0553 -0.35
  117.0573 1 C8H7N+ 117.0573 -0.09
  117.0698 1 C9H9+ 117.0699 -0.91
  118.0651 1 C8H8N+ 118.0651 -0.22
  120.0808 1 C8H10N+ 120.0808 -0.13
  129.0699 1 C10H9+ 129.0699 -0.13
  130.0651 1 C9H8N+ 130.0651 -0.2
  131.0729 1 C9H9N+ 131.073 -0.08
  132.0807 1 C9H10N+ 132.0808 -0.5
  133.0521 1 C8H7NO+ 133.0522 -0.94
  133.076 1 C8H9N2+ 133.076 -0.56
  134.0964 1 C9H12N+ 134.0964 -0.19
  135.0552 1 C7H7N2O+ 135.0553 -0.66
  144.0808 1 C10H10N+ 144.0808 -0.11
  145.0648 1 C10H9O+ 145.0648 -0.15
  145.0886 1 C10H11N+ 145.0886 -0.14
  146.0838 1 C9H10N2+ 146.0838 -0.07
  146.0964 1 C10H12N+ 146.0964 -0.31
  147.0916 1 C9H11N2+ 147.0917 -0.44
  148.0756 1 C9H10NO+ 148.0757 -0.27
  149.0709 1 C8H9N2O+ 149.0709 -0.13
  157.0522 1 C10H7NO+ 157.0522 -0.22
  158.06 1 C10H8NO+ 158.06 -0.32
  159.0916 1 C10H11N2+ 159.0917 -0.78
  160.0993 1 C10H12N2+ 160.0995 -0.94
  161.1073 1 C10H13N2+ 161.1073 -0.15
  162.0913 1 C10H12NO+ 162.0913 -0.06
  172.0756 1 C11H10NO+ 172.0757 -0.58
  174.0787 1 C10H10N2O+ 174.0788 -0.37
  189.1022 1 C11H13N2O+ 189.1022 0
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  56.0494 11890.3 7
  58.065 11892 7
  96.0444 20653.5 12
  96.0682 35290.8 20
  103.054 12506.3 7
  104.0495 65036.1 38
  105.0699 22353.4 13
  106.0651 17331.6 10
  111.0553 21469.9 12
  117.0573 21110.8 12
  117.0698 19454.7 11
  118.0651 216696.6 128
  120.0808 243139.5 144
  129.0699 21917.2 13
  130.0651 289574.3 172
  131.0729 936342.2 556
  132.0807 186264.5 110
  133.0521 25539.2 15
  133.076 90378.1 53
  134.0964 22020.4 13
  135.0552 42497.6 25
  144.0808 714853.6 425
  145.0648 83635.5 49
  145.0886 14717.8 8
  146.0838 553430.7 329
  146.0964 488371.1 290
  147.0916 503699.5 299
  148.0756 137657.5 81
  149.0709 16902.9 10
  157.0522 8568.4 5
  158.06 52643.2 31
  159.0916 20149.3 11
  160.0993 30560.1 18
  161.1073 872575.1 518
  162.0913 47246.6 28
  172.0756 340812.1 202
  174.0787 312068 185
  189.1022 1680252.7 999
