ACCESSION: MSBNK-Athens_Univ-AU270105
RECORD_TITLE: N-Formyl-4-aminoantipyrine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2701

CH$NAME: N-Formyl-4-aminoantipyrine
CH$NAME: 4-Formylaminoantipyrine
CH$NAME: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)formamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₃N₃O₂
CH$EXACT_MASS: 231.1007767
CH$SMILES: CN1N(C(=O)C(NC=O)=C1C)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)
CH$LINK: CAS 1672-58-8
CH$LINK: CHEBI 83526
CH$LINK: PUBCHEM CID:72666
CH$LINK: INCHIKEY WSJBSKRPKADYRQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 65525
CH$LINK: COMPTOX DTXSID10168241

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.017 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 232.1078
MS$FOCUSED_ION: PRECURSOR_M/Z 232.1081
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00o0-0900000000-44b1a491a834142e982d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0528 C9H7+ 2 115.0542 -12.13
  116.0515 C8H6N+ 1 116.0495 17.07
  117.057 C8H7N+ 1 117.0573 -2.22
  118.0642 C8H8N+ 1 118.0651 -7.69
  119.0592 C7H7N2+ 1 119.0604 -9.68
  123.9946 C9O+ 1 123.9944 1.48
  128.0487 C9H6N+ 1 128.0495 -6.02
  129.0503 C8[13]CH6N+ 1 129.0534 -24.07
  130.0642 C9H8N+ 2 130.0651 -6.77
  131.0621 C8H7N2+ 1 131.0604 12.82
  131.0707 C4H9N3O2+ 2 131.0689 13.57
  132.0433 C8H6NO+ 1 132.0444 -8.34
  132.0657 C8H8N2+ 1 132.0682 -18.95
  132.0801 C9H10N+ 1 132.0808 -5.16
  133.0497 C8H7NO+ 1 133.0522 -18.66
  133.0743 C8H9N2+ 1 133.076 -13.15
  133.0824 C4H11N3O2+ 1 133.0846 -16.41
  140.0492 C10H6N+ 1 140.0495 -2.16
  142.051 C9H6N2+ 1 142.0525 -10.89
  143.0591 C9H7N2+ 1 143.0604 -8.66
  143.068 C5H9N3O2+ 1 143.0689 -6.54
  144.0648 C9H8N2+ 1 144.0682 -23.59
  144.0795 C10H10N+ 2 144.0808 -9.04
  145.0753 C9H9N2+ 1 145.076 -5.05
  146.0592 C9H8NO+ 1 146.06 -6.09
  147.0535 C8H7N2O+ 1 147.0553 -11.9
  155.0618 C10H7N2+ 1 155.0604 9.4
  157.0388 C9H5N2O+ 1 157.0396 -5.62
  157.0744 C10H9N2+ 1 157.076 -10.21
  158.045 C9H6N2O+ 1 158.0475 -15.91
  158.08 C10H10N2+ 1 158.0838 -24.43
  159.0901 C10H11N2+ 1 159.0917 -9.72
  160.0862 C9H10N3+ 2 160.0869 -4.76
  168.0658 C11H8N2+ 1 168.0682 -14.5
  169.0751 C11H9N2+ 1 169.076 -5.28
  170.0716 C10H8N3+ 2 170.0713 1.99
  171.053 C10H7N2O+ 1 171.0553 -13.27
  172.0598 C10H8N2O+ 1 172.0631 -19.29
  173.0669 C10H9N2O+ 1 173.0709 -23.3
  184.085 C11H10N3+ 1 184.0869 -10.58
  185.0682 C11H9N2O+ 1 185.0709 -14.54
  188.0814 C10H10N3O+ 2 188.0818 -2.07
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  115.0528 880 172
  116.0515 340 66
  117.057 2588 508
  118.0642 1448 284
  119.0592 1448 284
  123.9946 324 63
  128.0487 5088 999
  129.0503 700 137
  130.0642 4412 866
  131.0621 1152 226
  131.0707 1396 274
  132.0433 968 190
  132.0657 508 99
  132.0801 3144 617
  133.0497 412 80
  133.0743 524 102
  133.0824 556 109
  140.0492 684 134
  142.051 356 69
  143.0591 1480 290
  143.068 1064 208
  144.0648 1368 268
  144.0795 1168 229
  145.0753 1532 300
  146.0592 2040 400
  147.0535 924 181
  155.0618 516 101
  157.0388 412 80
  157.0744 1056 207
  158.045 432 84
  158.08 468 91
  159.0901 1408 276
  160.0862 1564 307
  168.0658 380 74
  169.0751 332 65
  170.0716 1004 197
  171.053 2472 485
  172.0598 668 131
  173.0669 316 62
  184.085 308 60
  185.0682 624 122
  188.0814 708 139
//